N-[1-(4-hydroxyphenyl)ethyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 449715
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NC(c1ccc(cc1)O)C)c2
• Canonical SMILES: Oc1ccc(cc1)C(NC(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C17H17N3O2/c1-11(12-3-6-14(21)7-4-12)19-17(22)13-5-8-16-15(9-13)18-10-20(16)2/h3-11,21H,1-2H3,(H,19,22)
• InChIKey: DYTZHXDULMRDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)ethyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)ethyl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[1-(4-hydroxyphenyl)ethyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.485699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3222868
• LogD (pH = 7.4): 2.3904316
• Log P: 2.3949792
• 摩尔折射率: 84.8526 cm^3
• 极化性: 33.120537 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3