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

• ChemBase编号: 440707
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: n1(c(nc2c1c(C(=O)NCc1ncccc1C)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1ncccc1C)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C27H33N5O3/c1-17-7-5-11-28-22(17)16-29-27(34)20-14-19(30-24(33)13-18-8-3-4-9-18)15-21-25(20)32(2)26(31-21)23-10-6-12-35-23/h5,7,11,14-15,18,23H,3-4,6,8-10,12-13,16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: RAZWCFDAYXMTDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.388495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2556622
• LogD (pH = 7.4): 3.3202531
• Log P: 3.3211327
• 摩尔折射率: 135.0347 cm^3
• 极化性: 52.22772 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.45
• LOG S: -7.11
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7