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

• ChemBase编号: 486573
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(CC(=O)N2CCC(Cc3nc(on3)C)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-21-18(22-27-14)12-15-8-10-23(11-9-15)20(26)13-24-17-5-3-2-4-16(17)6-7-19(24)25/h2-5,15H,6-13H2,1H3
• InChIKey: FRPMVQFDSROHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2848
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5555297
• LogD (pH = 7.4): 1.5555301
• Log P: 1.5555301
• 摩尔折射率: 101.0545 cm^3
• 极化性: 37.955727 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4