7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 537501
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(nc(nn1CCO)COc1ccccc1)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)OCC(=O)N2)COc1ccccc1
• InChI: InChI=1S/C19H18N4O4/c24-9-8-23-19(13-6-7-15-16(10-13)27-12-18(25)20-15)21-17(22-23)11-26-14-4-2-1-3-5-14/h1-7,10,24H,8-9,11-12H2,(H,20,25)
• InChIKey: OHZRAYFCSQBMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.441145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8826832
• LogD (pH = 7.4): 1.882654
• Log P: 1.8826922
• 摩尔折射率: 120.883 cm^3
• 极化性: 37.704487 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6