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

• ChemBase编号: 595484
• 分子式: C21H23ClN2O3S
• 平均质量: 418.93692
• 单一同位素质量: 418.11179129
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC(c1sccc1)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNC(c3cccs3)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C21H23ClN2O3S/c1-13(22)12-24-17-10-19(27-4)18(26-3)9-15(17)8-16(21(24)25)11-23-14(2)20-6-5-7-28-20/h5-10,14,23H,1,11-12H2,2-4H3
• InChIKey: GWSSUYKXBMFOSQ-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-({[1-(thiophen-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[1-(thiophen-2-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[1-(2-thienyl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1210188
• LogD (pH = 7.4): 2.855412
• Log P: 3.6082861
• 摩尔折射率: 113.6856 cm^3
• 极化性: 43.60658 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.95
• LOG S: -3.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6