1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 345948
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C15H16N4O/c1-3-19-14(16-10-17-19)9-18-13-7-5-4-6-12(13)11(2)8-15(18)20/h4-8,10H,3,9H2,1-2H3
• InChIKey: HLDYIXSLASPGCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6559474
• LogD (pH = 7.4): 1.6563854
• Log P: 1.6563909
• 摩尔折射率: 89.4428 cm^3
• 极化性: 28.952408 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.85
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3