2-(1H-1,3-benzodiazol-1-yl)-N-{2-[(4-methylphenyl)carbamoyl]ethyl}propanamide

• ChemBase编号: 774112
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-14-7-9-16(10-8-14)23-19(25)11-12-21-20(26)15(2)24-13-22-17-5-3-4-6-18(17)24/h3-10,13,15H,11-12H2,1-2H3,(H,21,26)(H,23,25)
• InChIKey: CGTFMVTZRHCSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{2-[(4-methylphenyl)carbamoyl]ethyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{2-[(4-methylphenyl)carbamoyl]ethyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.4451885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3445854
• LogD (pH = 7.4): 2.6042755
• Log P: 2.6093805
• 摩尔折射率: 101.2651 cm^3
• 极化性: 39.46045 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.2
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6