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

• ChemBase编号: 611320
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nc(on1)C1CC1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H15N3O2/c1-10-8-14(20)12-4-2-3-5-13(12)19(10)9-15-17-16(21-18-15)11-6-7-11/h2-5,8,11H,6-7,9H2,1H3
• InChIKey: ATFAPXSCIYKNEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.038752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8521357
• LogD (pH = 7.4): 2.852136
• Log P: 2.852136
• 摩尔折射率: 81.6519 cm^3
• 极化性: 29.184603 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.52
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3