5-methanesulfonamido-N-(oxan-4-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 359639
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)NCC1CCOCC1
• InChI: InChI=1S/C23H28N4O4S/c1-32(29,30)26-19-13-20(23(28)24-15-18-8-11-31-12-9-18)22-21(14-19)25-16-27(22)10-7-17-5-3-2-4-6-17/h2-6,13-14,16,18,26H,7-12,15H2,1H3,(H,24,28)
• InChIKey: VTMCLOACHIFCNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.199635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1342435
• LogD (pH = 7.4): 1.3021569
• Log P: 1.3655567
• 摩尔折射率: 123.1846 cm^3
• 极化性: 48.762135 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.55
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7