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

• ChemBase编号: 190792
• 分子式: C31H28N2O5
• 平均质量: 508.56442
• 单一同位素质量: 508.19982201
• SMILES: C(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C31H28N2O5/c1-35-27-15-20-12-13-32-26(24(20)17-29(27)37-3)14-21-16-28(36-2)30(38-4)18-25(21)33-31(34)23-11-7-9-19-8-5-6-10-22(19)23/h5-13,15-18H,14H2,1-4H3,(H,33,34)
• InChIKey: LMZWQZXRQHSOPP-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}naphthalene-1-carboxamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}naphthalene-1-carboxamide

登记号

• PubChem SID: 164246702
• PubChem CID: 1755575

理论计算性质

• Acid pKa: 11.202523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6073213
• LogD (pH = 7.4): 5.1460705
• Log P: 5.1614366
• 摩尔折射率: 147.5012 cm^3
• 极化性: 58.51459 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