3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 629601
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2nc(nn2CCO)Cc2sccc2)c(=O)n(c2c(n1)cccc2)C
• Canonical SMILES: OCCn1nc(nc1c1nc2ccccc2n(c1=O)C)Cc1cccs1
• InChI: InChI=1S/C18H17N5O2S/c1-22-14-7-3-2-6-13(14)19-16(18(22)25)17-20-15(21-23(17)8-9-24)11-12-5-4-10-26-12/h2-7,10,24H,8-9,11H2,1H3
• InChIKey: YDTGTRUVTIRZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1-methylquinoxalin-2-one
• 别名: 3-[1-(2-hydroxyethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.380226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1394417
• LogD (pH = 7.4): 2.139442
• Log P: 2.139442
• 摩尔折射率: 112.4197 cm^3
• 极化性: 36.819336 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.11
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5