5-(2-cyclopentylacetamido)-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-2-(oxolan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 368335
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: n1(c(nc2c1c(C(=O)NCCCn1cncc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCCCn1cncc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H34N6O3/c1-31-24-20(26(34)28-9-5-11-32-12-10-27-17-32)15-19(29-23(33)14-18-6-2-3-7-18)16-21(24)30-25(31)22-8-4-13-35-22/h10,12,15-18,22H,2-9,11,13-14H2,1H3,(H,28,34)(H,29,33)
• InChIKey: HBVUWVUVWCKXFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6458404
• LogD (pH = 7.4): 2.1175625
• Log P: 2.1863253
• 摩尔折射率: 134.8659 cm^3
• 极化性: 51.866043 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.79
• LOG S: -6.88
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9