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

• ChemBase编号: 474709
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1nonc1C)C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1nonc1C)C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H32N6O4/c1-15-20(29-35-28-15)14-30(2)25(33)18-12-17(26-22(32)11-16-7-4-5-8-16)13-19-23(18)31(3)24(27-19)21-9-6-10-34-21/h12-13,16,21H,4-11,14H2,1-3H3,(H,26,32)
• InChIKey: KGSJUZWINMFOBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4288645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9619972
• LogD (pH = 7.4): 1.9691825
• Log P: 1.9692752
• 摩尔折射率: 132.0092 cm^3
• 极化性: 50.115665 Å^3
• 极化表面积: 115.38 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: 8
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.73
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 7