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

• ChemBase编号: 469965
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN(CCn1nccc1)C)CC(=C)Cl
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CC(=C)Cl)F)CCn1cccn1
• InChI: InChI=1S/C19H20ClFN4O/c1-14(20)12-25-18-11-17(21)5-4-15(18)10-16(19(25)26)13-23(2)8-9-24-7-3-6-22-24/h3-7,10-11H,1,8-9,12-13H2,2H3
• InChIKey: CMMIXDMJQLYWRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.048718967
• LogD (pH = 7.4): 1.8215926
• Log P: 2.62503
• 摩尔折射率: 113.3414 cm^3
• 极化性: 38.156567 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.14
• LOG S: -3.03
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 7