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

• ChemBase编号: 671969
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: N1(C(=O)CC(c2c1cccc2)CNc1oc(nn1)C)C
• Canonical SMILES: O=C1CC(CNc2nnc(o2)C)c2c(N1C)cccc2
• InChI: InChI=1S/C14H16N4O2/c1-9-16-17-14(20-9)15-8-10-7-13(19)18(2)12-6-4-3-5-11(10)12/h3-6,10H,7-8H2,1-2H3,(H,15,17)
• InChIKey: TVEGVJVTDPSBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.905069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.062332377
• LogD (pH = 7.4): 0.062321678
• Log P: 0.0623346
• 摩尔折射率: 76.5322 cm^3
• 极化性: 27.6411 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.01
• LOG S: -1.76
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3