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

• ChemBase编号: 431592
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1(c(nc2c1c(C(=O)NC1CC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1CC1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C23H30N4O3/c1-27-21-17(23(29)25-15-8-9-15)12-16(24-20(28)11-14-5-2-3-6-14)13-18(21)26-22(27)19-7-4-10-30-19/h12-15,19H,2-11H2,1H3,(H,24,28)(H,25,29)
• InChIKey: NFOSKICNGNTARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.677405
• LogD (pH = 7.4): 2.6849062
• Log P: 2.6850033
• 摩尔折射率: 115.2712 cm^3
• 极化性: 44.726097 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.22
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6