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

• ChemBase编号: 401724
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ncccc1)CC1OCCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H22N4O2/c1-14-22-18-8-7-15(11-19(18)23-14)20(25)24(13-17-6-4-10-26-17)12-16-5-2-3-9-21-16/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: ZTCFTIDMGLMQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3904244
• LogD (pH = 7.4): 1.6821079
• Log P: 1.6874228
• 摩尔折射率: 98.4692 cm^3
• 极化性: 38.945885 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5