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

• ChemBase编号: 544950
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C15H15N3O3/c1-10-7-13(19)11-5-3-4-6-12(11)18(10)8-15-16-14(9-20-2)17-21-15/h3-7H,8-9H2,1-2H3
• InChIKey: IKEJJIBWMNOBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylquinolin-4-one
• 别名: 1-{[3-(methoxymethyl)-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): 1.9073688
• LogD (pH = 7.4): 1.9073689
• Log P: 1.9073689
• 摩尔折射率: 80.7061 cm^3
• 极化性: 28.862188 Å^3
• 极化表面积: 68.46 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: 1.36
• LOG S: -2.44
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4