(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-({[3-(trifluoromethyl)phenyl]amino}methylidene)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 190340
• 分子式: C44H38F6N2O6
• 平均质量: 804.7727392
• 单一同位素质量: 804.26340627
• SMILES: C\1(=C\Nc2cc(C(F)(F)F)ccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4cc(C(F)(F)F)ccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2cccc(c2)C(F)(F)F)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1cccc(c1)C(F)(F)F)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C44H38F6N2O6/c1-19(2)31-27-13-21(5)33(39(55)35(27)29(37(53)41(31)57)17-51-25-11-7-9-23(15-25)43(45,46)47)34-22(6)14-28-32(20(3)4)42(58)38(54)30(36(28)40(34)56)18-52-26-12-8-10-24(16-26)44(48,49)50/h7-20,51-52,55-58H,1-6H3/b29-17-,30-18-
• InChIKey: GHELLSJQQXPCOS-LZUTUTKMSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-8-({[3-(trifluoromethyl)phenyl]amino}methylidene)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-({[3-(trifluoromethyl)phenyl]amino}methylidene)naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-({[3-(trifluoromethyl)phenyl]amino}methylidene)naphthalen-2-one

登记号

• PubChem SID: 164246250
• PubChem CID: 6508441

理论计算性质

• Acid pKa: 7.425693
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 10.3904085
• LogD (pH = 7.4): 10.074633
• Log P: 10.395511
• 摩尔折射率: 215.1098 cm^3
• 极化性: 78.144264 Å^3
• 极化表面积: 139.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds