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

• ChemBase编号: 732824
• 分子式: C20H22ClFN4O
• 平均质量: 388.8662832
• 单一同位素质量: 388.14661724
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCn1nc(cc1C)C)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCn2nc(cc2C)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C20H22ClFN4O/c1-13(21)12-25-19-10-18(22)5-4-16(19)9-17(20(25)27)11-23-6-7-26-15(3)8-14(2)24-26/h4-5,8-10,23H,1,6-7,11-12H2,2-3H3
• InChIKey: LEIHBWMMCYZBCX-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)-7-fluoro-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)-7-fluoroquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12021521
• LogD (pH = 7.4): 1.5932972
• Log P: 2.5729136
• 摩尔折射率: 117.7879 cm^3
• 极化性: 39.836674 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.15
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7