5-(2-cyclopentylacetamido)-N-[(4-methoxyphenyl)methyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 314018
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: n1(c(nc2c1c(C(=O)NCc1ccc(cc1)OC)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C28H34N4O4/c1-32-26-22(28(34)29-17-19-9-11-21(35-2)12-10-19)15-20(30-25(33)14-18-6-3-4-7-18)16-23(26)31-27(32)24-8-5-13-36-24/h9-12,15-16,18,24H,3-8,13-14,17H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: PBXSITZNKKAFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetamido)-N-[(4-methoxyphenyl)methyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-cyclopentylacetamido)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(oxolan-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclopentylacetyl)amino]-N-(4-methoxybenzyl)-1-methyl-2-(tetrahydro-2-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7786603
• LogD (pH = 7.4): 3.7861438
• Log P: 3.7862406
• 摩尔折射率: 139.1358 cm^3
• 极化性: 53.878307 Å^3
• 极化表面积: 94.48 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: 4.42
• LOG S: -7.11
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7