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

• ChemBase编号: 753410
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c27-13-12-25-16-24-20-14-17(9-10-21(20)25)22(28)26(19-7-2-1-3-8-19)15-18-6-4-5-11-23-18/h4-6,9-11,14,16,19,27H,1-3,7-8,12-13,15H2
• InChIKey: DNLFXZSYAABIQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.397254
• LogD (pH = 7.4): 2.4775057
• Log P: 2.4786136
• 摩尔折射率: 107.977 cm^3
• 极化性: 42.557503 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.01
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6