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

• ChemBase编号: 181643
• 分子式: C42H42N4O6
• 平均质量: 698.80608
• 单一同位素质量: 698.31043508
• SMILES: C\1(=C\NCc2cnccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCc4cnccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NCc2cccnc2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCc1cccnc1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C42H42N4O6/c1-21(2)31-27-13-23(5)33(39(49)35(27)29(37(47)41(31)51)19-45-17-25-9-7-11-43-15-25)34-24(6)14-28-32(22(3)4)42(52)38(48)30(36(28)40(34)50)20-46-18-26-10-8-12-44-16-26/h7-16,19-22,45-46,49-52H,17-18H2,1-6H3/b29-19-,30-20-
• InChIKey: DJHCDIWLAHHXHW-NAZWXXJZSA-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-{[(pyridin-3-ylmethyl)amino]methylidene}-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1-{[(pyridin-3-ylmethyl)amino]methylidene}-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-{[(pyridin-3-ylmethyl)amino]methylidene}naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-{[(pyridin-3-ylmethyl)amino]methylidene}naphthalen-2-one

登记号

• PubChem SID: 164237553
• PubChem CID: 10842415

理论计算性质

• Acid pKa: 7.4624395
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 6.354471
• LogD (pH = 7.4): 6.078848
• Log P: 6.37561
• 摩尔折射率: 204.957 cm^3
• 极化性: 78.05749 Å^3
• 极化表面积: 164.9 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