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

• ChemBase编号: 364533
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1(c(nc2c1c(C(=O)NCCCC)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: CCCCNC(=O)c1cc(NC(=O)CC2CCCC2)cc2c1n(C)c(n2)C1CCCO1
• InChI: InChI=1S/C24H34N4O3/c1-3-4-11-25-24(30)18-14-17(26-21(29)13-16-8-5-6-9-16)15-19-22(18)28(2)23(27-19)20-10-7-12-31-20/h14-16,20H,3-13H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: XFOBWWARKWCGKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5356882
• LogD (pH = 7.4): 3.54324
• Log P: 3.5433378
• 摩尔折射率: 121.9336 cm^3
• 极化性: 47.293694 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.12
• LOG S: -6.68
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6