3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-(4-methylphenyl)-3-oxopropanamide

• ChemBase编号: 342061
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)C)CCC(=O)NCC1C
• Canonical SMILES: O=C(CC(=O)N1CCC(=O)NCC1C)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O3/c1-11-3-5-13(6-4-11)18-15(21)9-16(22)19-8-7-14(20)17-10-12(19)2/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: MFOIQVLVSPFJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
• 别名: 3-(2-methyl-5-oxo-1,4-diazepan-1-yl)-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.114537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6337951
• LogD (pH = 7.4): 0.6337943
• Log P: 0.63379514
• 摩尔折射率: 83.8746 cm^3
• 极化性: 31.577742 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.66
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3