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

• ChemBase编号: 859737
• 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)NC1Cc3c(C1)cccc3)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1Cc2c(C1)cccc2)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-33-27-23(29(35)31-21-14-19-9-4-5-10-20(19)15-21)16-22(30-26(34)13-18-7-2-3-8-18)17-24(27)32-28(33)25-11-6-12-36-25/h4-5,9-10,16-18,21,25H,2-3,6-8,11-15H2,1H3,(H,30,34)(H,31,35)
• InChIKey: GCCALWDBMFYWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.324639
• LogD (pH = 7.4): 4.332132
• Log P: 4.3322287
• 摩尔折射率: 140.4074 cm^3
• 极化性: 54.31621 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: 4.51
• LOG S: -8.0
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6