7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 633319
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCO)Cc1ncccc1
• Canonical SMILES: OCCCNCc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C19H20FN3O2/c20-16-6-5-14-10-15(12-21-7-3-9-24)19(25)23(18(14)11-16)13-17-4-1-2-8-22-17/h1-2,4-6,8,10-11,21,24H,3,7,9,12-13H2
• InChIKey: IGNLVXVPSXMMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9318696
• LogD (pH = 7.4): -0.30940023
• Log P: 1.0025185
• 摩尔折射率: 94.2666 cm^3
• 极化性: 35.856518 Å^3
• 极化表面积: 65.46 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: 0.7
• LOG S: -3.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7