7-fluoro-3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 842284
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H18FN3O/c1-12(13-5-7-20-8-6-13)22(2)11-15-9-14-3-4-16(19)10-17(14)21-18(15)23/h3-10,12H,11H2,1-2H3,(H,21,23)
• InChIKey: HWHDZMPWHOTPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[methyl(1-pyridin-4-ylethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10473699
• LogD (pH = 7.4): 1.6694402
• Log P: 2.4867458
• 摩尔折射率: 90.2287 cm^3
• 极化性: 33.384384 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4