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

• ChemBase编号: 697426
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O2/c1-12-6-7-16-14(9-12)10-15(18(24)21-16)11-23-8-4-3-5-17(23)19-20-13(2)22-25-19/h6-7,9-10,17H,3-5,8,11H2,1-2H3,(H,21,24)
• InChIKey: WVTWASQPZSQFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-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: 13.870751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8621724
• LogD (pH = 7.4): 3.135105
• Log P: 3.247195
• 摩尔折射率: 99.2464 cm^3
• 极化性: 36.229645 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: 2.55
• LOG S: -3.85
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3