1-(2-oxo-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 490416
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(onc1C(C)C)C1N(C(=O)CN2C(=O)CCc3c2cccc3)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-14(2)20-22-21(28-23-20)17-9-5-6-12-24(17)19(27)13-25-16-8-4-3-7-15(16)10-11-18(25)26/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3
• InChIKey: LBVZHDTXJZFDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.166582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9858556
• LogD (pH = 7.4): 2.9858556
• Log P: 2.9858556
• 摩尔折射率: 105.2708 cm^3
• 极化性: 39.86452 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: 2.59
• LOG S: -4.2
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4