3-methanesulfonamido-5-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-N-phenylbenzamide

• ChemBase编号: 376110
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CNCc1cc(cc(c1)C(=O)Nc1ccccc1)NS(=O)(=O)C
• InChI: InChI=1S/C27H27N3O4S/c1-34-26-13-12-20(24-10-6-7-11-25(24)26)18-28-17-19-14-21(16-23(15-19)30-35(2,32)33)27(31)29-22-8-4-3-5-9-22/h3-16,28,30H,17-18H2,1-2H3,(H,29,31)
• InChIKey: ZUMQTOCNFJXYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-5-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-N-phenylbenzamide
• IUPAC传统名: 3-methanesulfonamido-5-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-N-phenylbenzamide
• 别名: 3-({[(4-methoxy-1-naphthyl)methyl]amino}methyl)-5-[(methylsulfonyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.037518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7954482
• LogD (pH = 7.4): 2.4798253
• Log P: 3.1873748
• 摩尔折射率: 139.0487 cm^3
• 极化性: 54.907352 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.3
• LOG S: -5.07
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7