2-(4-hydroxyphenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]propanamide

• ChemBase编号: 781612
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(c1ccc(cc1)O)C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)O)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H19N3O2/c1-11(14-4-6-15(22)7-5-14)18(23)19-10-13-3-8-16-17(9-13)21-12(2)20-16/h3-9,11,22H,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UAVJTSNGOJAZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]propanamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]propanamide
• 别名: 2-(4-hydroxyphenyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.493916
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6222073
• LogD (pH = 7.4): 2.3649092
• Log P: 2.4009445
• 摩尔折射率: 88.6037 cm^3
• 极化性: 35.180996 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.01
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4