3-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 447428
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C19H20FN3O/c1-3-13-4-7-17(21-10-13)12-23(2)11-15-8-14-5-6-16(20)9-18(14)22-19(15)24/h4-10H,3,11-12H2,1-2H3,(H,22,24)
• InChIKey: GIZIQOINGARAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6253326
• LogD (pH = 7.4): 2.9709437
• Log P: 3.1096327
• 摩尔折射率: 94.9299 cm^3
• 极化性: 35.149204 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.19
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5