1-(2-chloroprop-2-en-1-yl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 636211
• 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)CNCCn1nc(cc1C)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCCn3nc(cc3C)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C22H27ClN4O3/c1-14(23)13-26-19-11-21(30-5)20(29-4)10-17(19)9-18(22(26)28)12-24-6-7-27-16(3)8-15(2)25-27/h8-11,24H,1,6-7,12-13H2,2-5H3
• InChIKey: GRKPQXMFGULUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57751215
• LogD (pH = 7.4): 1.1361805
• Log P: 2.114869
• 摩尔折射率: 130.4979 cm^3
• 极化性: 45.21044 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.33
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 7