1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 754350
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H15N5O/c1-3-18-9-15-17-13(18)8-19-12-7-5-4-6-11(12)16-10(2)14(19)20/h4-7,9H,3,8H2,1-2H3
• InChIKey: LHQXTEFTRDYLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3920896
• LogD (pH = 7.4): 0.39222157
• Log P: 0.39222324
• 摩尔折射率: 78.8264 cm^3
• 极化性: 28.011028 Å^3
• 极化表面积: 63.38 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: 0.32
• LOG S: -2.75
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3