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

• ChemBase编号: 363182
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n1(c(nc2c1c(C(=O)NCc1ccncc1)cc(c2)NC(=O)CC1CCCC1)C1OCCC1)C
• Canonical SMILES: O=C(Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccncc1)C)C1CCCO1)CC1CCCC1
• InChI: InChI=1S/C26H31N5O3/c1-31-24-20(26(33)28-16-18-8-10-27-11-9-18)14-19(29-23(32)13-17-5-2-3-6-17)15-21(24)30-25(31)22-7-4-12-34-22/h8-11,14-15,17,22H,2-7,12-13,16H2,1H3,(H,28,33)(H,29,32)
• InChIKey: KYYNIEPDAVCLHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.395442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.608975
• LogD (pH = 7.4): 2.7245216
• Log P: 2.7262394
• 摩尔折射率: 130.5157 cm^3
• 极化性: 50.461872 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: 3.0
• LOG S: -6.58
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7