6-methoxy-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 690745
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(C(=O)N2CC(c3nc(on3)C)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C19H20N4O4/c1-11-21-18(22-27-11)12-4-3-7-23(10-12)19(25)15-9-20-16-6-5-13(26-2)8-14(16)17(15)24/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,20,24)
• InChIKey: OKEYVCZTIDNSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methoxy-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 6-methoxy-3-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.779564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9907914
• LogD (pH = 7.4): 1.8477724
• Log P: 1.9930049
• 摩尔折射率: 100.4952 cm^3
• 极化性: 36.655296 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 3