N-(2-hydroxy-2-phenylethyl)-5-methanesulfonamido-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 343564
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)C
• InChI: InChI=1S/C26H28N4O4S/c1-29(17-24(31)20-11-7-4-8-12-20)26(32)22-15-21(28-35(2,33)34)16-23-25(22)30(18-27-23)14-13-19-9-5-3-6-10-19/h3-12,15-16,18,24,28,31H,13-14,17H2,1-2H3
• InChIKey: DTWAWLANFUZJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-5-methanesulfonamido-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-6-methanesulfonamido-N-methyl-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-methyl-5-[(methylsulfonyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.195218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0372262
• LogD (pH = 7.4): 2.1979542
• Log P: 2.2615843
• 摩尔折射率: 135.3629 cm^3
• 极化性: 53.475468 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.64
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8