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

• ChemBase编号: 184336
• 分子式: C50H56N2O8
• 平均质量: 812.98824
• 单一同位素质量: 812.40366676
• SMILES: C\1(=C\Nc2ccc(cc2)OCCCC)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(cc4)OCCCC)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CCCCOc1ccc(cc1)N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)OCCCC)/C(=O)C(=C2C(C)C)O)C(C)C)O
• InChI: InChI=1S/C50H56N2O8/c1-9-11-21-59-33-17-13-31(14-18-33)51-25-37-43-35(39(27(3)4)49(57)45(37)53)23-29(7)41(47(43)55)42-30(8)24-36-40(28(5)6)50(58)46(54)38(44(36)48(42)56)26-52-32-15-19-34(20-16-32)60-22-12-10-2/h13-20,23-28,51-52,55-58H,9-12,21-22H2,1-8H3/b37-25-,38-26-
• InChIKey: UWQQHZABQIGOII-MEDPLMNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240246
• PubChem CID: 5925007

理论计算性质

• Acid pKa: 7.4588165
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 10.967542
• LogD (pH = 7.4): 10.674093
• Log P: 10.972269
• 摩尔折射率: 243.836 cm^3
• 极化性: 92.27483 Å^3
• 极化表面积: 157.58 Å^2
• 可自由旋转的化学键: 14
• 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