7-{3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 598104
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(nn(c1c1cc2NC(=O)CNc2cc1)CCO)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)NC(=O)CN2)C(c1ccccc1)O
• InChI: InChI=1S/C19H19N5O3/c25-9-8-24-19(13-6-7-14-15(10-13)21-16(26)11-20-14)22-18(23-24)17(27)12-4-2-1-3-5-12/h1-7,10,17,20,25,27H,8-9,11H2,(H,21,26)
• InChIKey: BKRGYQDQSFYYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{5-[hydroxy(phenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{1-(2-hydroxyethyl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.286056
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.245331
• LogD (pH = 7.4): 1.2453474
• Log P: 1.2453532
• 摩尔折射率: 124.7116 cm^3
• 极化性: 38.090412 Å^3
• 极化表面积: 112.3 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: 4
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 5