1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 821735
• 分子式: C18H19ClFN5O
• 平均质量: 375.8277632
• 单一同位素质量: 375.12621615
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCc1nnc([nH]1)C)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCc2nnc([nH]2)C)cc2c1cc(F)cc2
• InChI: InChI=1S/C18H19ClFN5O/c1-11(19)10-25-16-8-15(20)4-3-13(16)7-14(18(25)26)9-21-6-5-17-22-12(2)23-24-17/h3-4,7-8,21H,1,5-6,9-10H2,2H3,(H,22,23,24)
• InChIKey: WJQIYORANAJZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-7-fluoro-3-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 11.503452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8546865
• LogD (pH = 7.4): -0.27307233
• Log P: 1.0911965
• 摩尔折射率: 101.305 cm^3
• 极化性: 37.241207 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.17
• LOG S: -4.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7