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

• ChemBase编号: 193399
• 分子式: C27H27FN2O6S
• 平均质量: 526.5764832
• 单一同位素质量: 526.15738581
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc(ccc1C)F
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NS(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C27H27FN2O6S/c1-16-6-7-19(28)13-27(16)37(31,32)30-21-15-26(36-5)24(34-3)12-18(21)10-22-20-14-25(35-4)23(33-2)11-17(20)8-9-29-22/h6-9,11-15,30H,10H2,1-5H3
• InChIKey: XFAPMLLSTIDWMJ-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}-5-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-5-fluoro-2-methylbenzenesulfonamide

登记号

• PubChem SID: 164249309
• PubChem CID: 1795986

理论计算性质

• Acid pKa: 7.651282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6628108
• LogD (pH = 7.4): 4.038011
• Log P: 4.1067905
• 摩尔折射率: 137.6073 cm^3
• 极化性: 54.657333 Å^3
• 极化表面积: 95.98 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