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

• ChemBase编号: 190831
• 分子式: C27H28N2O6S
• 平均质量: 508.58602
• 单一同位素质量: 508.16680763
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O6S/c1-32-24-13-19-10-11-28-23(21(19)15-26(24)34-3)12-20-14-25(33-2)27(35-4)16-22(20)29-36(30,31)17-18-8-6-5-7-9-18/h5-11,13-16,29H,12,17H2,1-4H3
• InChIKey: LKDDZHYUGZNMGN-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-phenylmethanesulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-1-phenylmethanesulfonamide

登记号

• PubChem SID: 164246741
• PubChem CID: 1755615

理论计算性质

• Acid pKa: 9.742549
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.771689
• LogD (pH = 7.4): 3.3125532
• Log P: 3.3298767
• 摩尔折射率: 136.9371 cm^3
• 极化性: 55.094223 Å^3
• 极化表面积: 95.98 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