2-[(3-methoxyphenyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]butanamide

• ChemBase编号: 317477
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3/c1-3-15(21-13-5-4-6-14(10-13)26-2)18(24)20-11-12-7-8-16-17(9-12)23-19(25)22-16/h4-10,15,21H,3,11H2,1-2H3,(H,20,24)(H2,22,23,25)
• InChIKey: QAYABEDJIDKZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.702732
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1708395
• LogD (pH = 7.4): 2.1709888
• Log P: 2.1709926
• 摩尔折射率: 103.0858 cm^3
• 极化性: 37.436157 Å^3
• 极化表面积: 91.49 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: 3
• 质子供体: 4
• Log P: 2.34
• LOG S: -3.79
• 极化表面积: 99.01 Å^2
• 可自由旋转的化学键: 7