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

• ChemBase编号: 438922
• 分子式: C21H24ClFN4O
• 平均质量: 402.8928632
• 单一同位素质量: 402.16226731
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1nc(cc1C)C)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C21H24ClFN4O/c1-14(22)13-26-20-11-19(23)6-5-17(20)10-18(21(26)28)12-24-7-4-8-27-16(3)9-15(2)25-27/h5-6,9-11,24H,1,4,7-8,12-13H2,2-3H3
• InChIKey: LCKKMJINNPNIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-7-fluoroquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]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): -0.43820006
• LogD (pH = 7.4): 0.9850638
• Log P: 2.6328733
• 摩尔折射率: 122.6533 cm^3
• 极化性: 41.672302 Å^3
• 极化表面积: 50.16 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: 3.35
• LOG S: -5.59
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 8