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

• ChemBase编号: 655533
• 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)CNCCCn1cncc1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCCn2cncc2)cc2c1cc(F)cc2
• InChI: InChI=1S/C19H20ClFN4O/c1-14(20)12-25-18-10-17(21)4-3-15(18)9-16(19(25)26)11-22-5-2-7-24-8-6-23-13-24/h3-4,6,8-10,13,22H,1-2,5,7,11-12H2
• InChIKey: JQFQVMNMGYYARC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6223977
• LogD (pH = 7.4): 0.2604496
• Log P: 1.9792879
• 摩尔折射率: 101.8602 cm^3
• 极化性: 38.162354 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: 2.5
• LOG S: -3.89
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 8