1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 699938
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC(OC)(C)C)CC(=C)Cl
• Canonical SMILES: COc1cc2c(cc1OC)cc(c(=O)n2CC(=C)Cl)CNCC(OC)(C)C
• InChI: InChI=1S/C20H27ClN2O4/c1-13(21)11-23-16-9-18(26-5)17(25-4)8-14(16)7-15(19(23)24)10-22-12-20(2,3)27-6/h7-9,22H,1,10-12H2,2-6H3
• InChIKey: YWHBMRASALDNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-{[(2-methoxy-2-methylpropyl)amino]methyl}quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-{[(2-methoxy-2-methylpropyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71915674
• LogD (pH = 7.4): 0.8811113
• Log P: 2.2045329
• 摩尔折射率: 107.8648 cm^3
• 极化性: 41.580475 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.62
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6