N-methyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]benzamide

• ChemBase编号: 447761
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N2O2/c1-13-11-18(22)16-5-3-4-6-17(16)21(13)12-14-7-9-15(10-8-14)19(23)20-2/h3-11H,12H2,1-2H3,(H,20,23)
• InChIKey: GNRSXAOXHPSPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)methyl]benzamide
• IUPAC传统名: N-methyl-4-[(2-methyl-4-oxoquinolin-1-yl)methyl]benzamide
• 别名: N-methyl-4-[(2-methyl-4-oxoquinolin-1(4H)-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.8695345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7864885
• LogD (pH = 7.4): 2.7867215
• Log P: 2.7867246
• 摩尔折射率: 93.6603 cm^3
• 极化性: 34.017536 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3