1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 428829
• 分子式: C22H27ClN4O3
• 平均质量: 430.92778
• 单一同位素质量: 430.17716842
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(n(nc1C)C)C)CC(=C)Cl
• Canonical SMILES: COc1cc2c(cc1OC)cc(c(=O)n2CC(=C)Cl)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27ClN4O3/c1-13(23)12-27-19-9-21(30-6)20(29-5)8-16(19)7-17(22(27)28)10-24-11-18-14(2)25-26(4)15(18)3/h7-9,24H,1,10-12H2,2-6H3
• InChIKey: FFWSMAWDRFTJIR-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-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]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): -0.3556943
• LogD (pH = 7.4): 1.3749781
• Log P: 2.0376215
• 摩尔折射率: 131.0215 cm^3
• 极化性: 45.206783 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.01
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6