1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 702524
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNC1CC(OCC1)(C)C)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNC2CCOC(C2)(C)C)cc2c1cc(C)cc2
• InChI: InChI=1S/C21H27ClN2O2/c1-14-5-6-16-10-17(12-23-18-7-8-26-21(3,4)11-18)20(25)24(13-15(2)22)19(16)9-14/h5-6,9-10,18,23H,2,7-8,11-13H2,1,3-4H3
• InChIKey: UWQQQRGQCIQVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methylquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-7-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06639583
• LogD (pH = 7.4): 1.266185
• Log P: 3.0414584
• 摩尔折射率: 107.4116 cm^3
• 极化性: 41.24383 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5