5-methanesulfonamido-N-[2-(2-methoxyphenyl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 358866
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C
• InChI: InChI=1S/C26H28N4O4S/c1-34-24-11-7-6-10-20(24)12-14-27-26(31)22-16-21(29-35(2,32)33)17-23-25(22)30(18-28-23)15-13-19-8-4-3-5-9-19/h3-11,16-18,29H,12-15H2,1-2H3,(H,27,31)
• InChIKey: QYWFSKVWZAAEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.19963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5679336
• LogD (pH = 7.4): 2.7358332
• Log P: 2.799233
• 摩尔折射率: 135.7219 cm^3
• 极化性: 53.535713 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.84
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8