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

• ChemBase编号: 414648
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(n(n1)CCO)CN1C(=O)CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CN1CCCCCC1=O)C(c1ccccc1)O
• InChI: InChI=1S/C18H24N4O3/c23-12-11-22-15(13-21-10-6-2-5-9-16(21)24)19-18(20-22)17(25)14-7-3-1-4-8-14/h1,3-4,7-8,17,23,25H,2,5-6,9-13H2
• InChIKey: OUYQKOGBZJFGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0242839
• LogD (pH = 7.4): 1.0242826
• Log P: 1.0242872
• 摩尔折射率: 105.3505 cm^3
• 极化性: 35.91976 Å^3
• 极化表面积: 91.48 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6