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

• ChemBase编号: 446901
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N3O3/c1-11-9-14(20)12-5-3-4-6-13(12)19(11)10-16-17-15(18-22-16)7-8-21-2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: AEKRDQGLDKVTTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.035952
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.098149
• LogD (pH = 7.4): 2.0981493
• Log P: 2.0981493
• 摩尔折射率: 85.4055 cm^3
• 极化性: 30.62142 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5