2-(3-methoxyphenoxy)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 775990
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H17N3O4/c1-23-12-3-2-4-13(8-12)24-10-16(21)18-9-11-5-6-14-15(7-11)20-17(22)19-14/h2-8H,9-10H2,1H3,(H,18,21)(H2,19,20,22)
• InChIKey: DJLUQBDEKFXIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxyphenoxy)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(3-methoxyphenoxy)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.666418
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4492567
• LogD (pH = 7.4): 1.4492545
• Log P: 1.4492567
• 摩尔折射率: 90.3373 cm^3
• 极化性: 33.311703 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.77
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 5