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

• ChemBase编号: 613457
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1n(Cc2nc(on2)CC)ccn1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H17N5O2/c1-3-16-20-15(21-25-16)11-23-9-8-19-17(23)13-10-12-6-4-5-7-14(12)22(2)18(13)24/h4-10H,3,11H2,1-2H3
• InChIKey: JXAOWARISRIAMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7406273
• LogD (pH = 7.4): 2.7434666
• Log P: 2.7435029
• 摩尔折射率: 93.9829 cm^3
• 极化性: 34.558933 Å^3
• 极化表面积: 77.05 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: 2.07
• LOG S: -3.41
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 4