N-cyclohexyl-2-(hydroxymethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 699208
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c26-14-20-23-18-10-9-15(12-19(18)24-20)21(27)25(17-7-2-1-3-8-17)13-16-6-4-5-11-22-16/h4-6,9-12,17,26H,1-3,7-8,13-14H2,(H,23,24)
• InChIKey: MBAAHRKINOMXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.688769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2218544
• LogD (pH = 7.4): 2.2502882
• Log P: 2.2508562
• 摩尔折射率: 102.9309 cm^3
• 极化性: 40.79311 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.23
• LOG S: -1.61
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5