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

• ChemBase编号: 375727
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: n1(c(nc2c1c(C(=O)NC1CCOCC1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NC1CCOCC1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H34N4O4/c1-29-23-19(25(31)27-17-8-11-32-12-9-17)14-18(26-22(30)13-16-5-2-3-6-16)15-20(23)28-24(29)21-7-4-10-33-21/h14-17,21H,2-13H2,1H3,(H,26,30)(H,27,31)
• InChIKey: SHOQDBSRPWIDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1730287
• LogD (pH = 7.4): 2.180528
• Log P: 2.180625
• 摩尔折射率: 126.5355 cm^3
• 极化性: 49.107586 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -6.02
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6