1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 577682
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(Cn1cncc1)C(C)(C)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)17(11-23-7-6-20-12-23)22-18(26)14-4-5-16-15(10-14)21-13-24(16)8-9-25/h4-7,10,12-13,17,25H,8-9,11H2,1-3H3,(H,22,26)
• InChIKey: AVERNXNZSSKCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8585089
• LogD (pH = 7.4): 1.3883946
• Log P: 1.4563924
• 摩尔折射率: 99.8856 cm^3
• 极化性: 39.15595 Å^3
• 极化表面积: 84.97 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7