7-fluoro-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 440442
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-20-18(25-22-11)16-4-2-3-7-23(16)10-13-8-12-5-6-14(19)9-15(12)21-17(13)24/h5-6,8-9,16H,2-4,7,10H2,1H3,(H,21,24)
• InChIKey: PBTJSPIVWNSXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6479113
• LogD (pH = 7.4): 2.8114834
• Log P: 2.8943586
• 摩尔折射率: 94.4216 cm^3
• 极化性: 34.1725 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3