N,2-dimethyl-2-{methyl[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}propanamide

• ChemBase编号: 673044
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(Cc1cc2ccc(cc2[nH]c1=O)C)C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-7-12-9-13(15(21)19-14(12)8-11)10-20(5)17(2,3)16(22)18-4/h6-9H,10H2,1-5H3,(H,18,22)(H,19,21)
• InChIKey: FYFIXISPMDJZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-{methyl[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}propanamide
• IUPAC传统名: N,2-dimethyl-2-{methyl[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino}propanamide
• 别名: N~1~,N~2~,2-trimethyl-N~2~-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 13.554541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18933426
• LogD (pH = 7.4): 1.4596068
• Log P: 1.8303365
• 摩尔折射率: 90.1897 cm^3
• 极化性: 33.53917 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4