N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 376308
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H15N3O3/c1-20(10-15(22)11-6-8-12(21)9-7-11)17(23)16-18-13-4-2-3-5-14(13)19-16/h2-9,21H,10H2,1H3,(H,18,19)
• InChIKey: IFYOMKXXZMVLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.692277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8607849
• LogD (pH = 7.4): 1.6826625
• Log P: 1.8636984
• 摩尔折射率: 85.2001 cm^3
• 极化性: 33.261623 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.76
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4