N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,2-dihydroacenaphthylene-5-carboxamide

• ChemBase编号: 193346
• 分子式: C33H30N2O5
• 平均质量: 534.6017
• 单一同位素质量: 534.21547207
• SMILES: C(=O)(c1c2c3c(cc1)CCc3ccc2)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2ccc3c4c2cccc4CC3)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H30N2O5/c1-37-28-15-21-12-13-34-27(25(21)17-30(28)39-3)14-22-16-29(38-2)31(40-4)18-26(22)35-33(36)24-11-10-20-9-8-19-6-5-7-23(24)32(19)20/h5-7,10-13,15-18H,8-9,14H2,1-4H3,(H,35,36)
• InChIKey: COZOPYFDEZHCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,2-dihydroacenaphthylene-5-carboxamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1,2-dihydroacenaphthylene-5-carboxamide

登记号

• PubChem SID: 164249256
• PubChem CID: 1795904

理论计算性质

• Acid pKa: 11.333882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.170439
• LogD (pH = 7.4): 5.7092047
• Log P: 5.7245536
• 摩尔折射率: 155.7814 cm^3
• 极化性: 61.306934 Å^3
• 极化表面积: 78.91 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