5-(2-cyclopentylacetamido)-1-methyl-2-(oxolan-2-yl)-N-(1-phenylcyclopropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 451958
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: n1(c(nc2c1c(C(=O)NC1(CC1)c1ccccc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1(CC1)c1ccccc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-33-26-22(28(35)32-29(13-14-29)20-10-3-2-4-11-20)17-21(30-25(34)16-19-8-5-6-9-19)18-23(26)31-27(33)24-12-7-15-36-24/h2-4,10-11,17-19,24H,5-9,12-16H2,1H3,(H,30,34)(H,32,35)
• InChIKey: TYAJTZIUMTYHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.325756
• LogD (pH = 7.4): 4.3331494
• Log P: 4.3332453
• 摩尔折射率: 139.7734 cm^3
• 极化性: 54.316196 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.84
• LOG S: -7.75
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7