N,N-dimethyl-2-[N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]propanamide

• ChemBase编号: 489939
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(C(C(=O)N(C)C)C)C
• Canonical SMILES: O=C(N(C(C(=O)N(C)C)C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-12-10-16(22)14-8-6-7-9-15(14)21(12)11-17(23)20(5)13(2)18(24)19(3)4/h6-10,13H,11H2,1-5H3
• InChIKey: HZYYWUPLEHJYQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamido]propanamide
• IUPAC传统名: N,N-dimethyl-2-[N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)acetamido]propanamide
• 别名: N~1~,N~1~,N~2~-trimethyl-N~2~-[(2-methyl-4-oxoquinolin-1(4H)-yl)acetyl]alaninamide

理论计算性质

JChem

• Acid pKa: 16.967081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7934839
• LogD (pH = 7.4): 0.7934849
• Log P: 0.7934849
• 摩尔折射率: 94.9669 cm^3
• 极化性: 35.070885 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.31
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4