7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 529817
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nc(n1)CCOC)c1cc2NC(=O)CNc2cc1)c1nccc(c1)C
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)NC(=O)CN2)c1nccc(c1)C
• InChI: InChI=1S/C19H20N6O2/c1-12-5-7-20-17(9-12)25-19(23-16(24-25)6-8-27-2)13-3-4-14-15(10-13)22-18(26)11-21-14/h3-5,7,9-10,21H,6,8,11H2,1-2H3,(H,22,26)
• InChIKey: WRLMFTQQAMJEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[5-(2-methoxyethyl)-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• 极化性: 38.41856 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.966828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3440633
• LogD (pH = 7.4): 2.3443906
• Log P: 2.3443959
• 摩尔折射率: 116.1681 cm^3

Provided by Chembridge

• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.46