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

• ChemBase编号: 756079
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C14H13N3O2/c1-9-7-14(18)11-5-3-4-6-13(11)17(9)8-12-10(2)15-19-16-12/h3-7H,8H2,1-2H3
• InChIKey: VIZZCIUZRZYDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.047466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5140942
• LogD (pH = 7.4): 1.5140955
• Log P: 1.5140955
• 摩尔折射率: 74.1251 cm^3
• 极化性: 26.237875 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.32
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2