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

• ChemBase编号: 692120
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN(Cc1ccccc1)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN(Cc3ccccc3)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C23H25ClN2O3/c1-16(24)13-26-20-12-22(29-4)21(28-3)11-18(20)10-19(23(26)27)15-25(2)14-17-8-6-5-7-9-17/h5-12H,1,13-15H2,2-4H3
• InChIKey: RWOKUZGSESMUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8942363
• LogD (pH = 7.4): 2.661951
• Log P: 3.6618779
• 摩尔折射率: 117.6716 cm^3
• 极化性: 44.936203 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.82
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6