N-{[4-(hydroxymethyl)phenyl]methyl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 734474
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H21N3O3/c1-13-2-7-16-17(8-13)22-18(21-16)11-25-12-19(24)20-9-14-3-5-15(10-23)6-4-14/h2-8,23H,9-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JDIPETMOFDIENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-[4-(hydroxymethyl)benzyl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.399494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4628524
• LogD (pH = 7.4): 1.5720658
• Log P: 1.5737087
• 摩尔折射率: 95.1358 cm^3
• 极化性: 37.716183 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7