N-(5-methoxy-2-methylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 779432
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C13H17N3O3/c1-9-3-4-10(19-2)7-11(9)15-13(18)16-6-5-14-12(17)8-16/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)(H,15,18)
• InChIKey: OSISSAHNOIZNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methoxy-2-methylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-methoxy-2-methylphenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(5-methoxy-2-methylphenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.988401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4037047
• LogD (pH = 7.4): 0.40370366
• Log P: 0.40370473
• 摩尔折射率: 71.73 cm^3
• 极化性: 26.673426 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2