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

• ChemBase编号: 192594
• 分子式: C31H30N2O7S
• 平均质量: 574.6441
• 单一同位素质量: 574.17737231
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)cccc2)Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(c3c2cccc3)OC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C31H30N2O7S/c1-36-26-10-11-31(22-9-7-6-8-21(22)26)41(34,35)33-24-18-30(40-5)28(38-3)16-20(24)14-25-23-17-29(39-4)27(37-2)15-19(23)12-13-32-25/h6-13,15-18,33H,14H2,1-5H3
• InChIKey: BMMLSPGYNLVQDD-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}-4-methoxynaphthalene-1-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-methoxynaphthalene-1-sulfonamide

登记号

• PubChem SID: 164248504
• PubChem CID: 1784326

理论计算性质

• Acid pKa: 7.735884
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.839041
• LogD (pH = 7.4): 4.2385135
• Log P: 4.29544
• 摩尔折射率: 155.2631 cm^3
• 极化性: 63.248875 Å^3
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 9
• 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