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

• ChemBase编号: 846855
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1CN1C(=O)CCCCC1)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)CN1CCCCCC1=O
• InChI: InChI=1S/C17H21N3O3/c21-11-9-13-5-7-14(8-6-13)17-18-15(23-19-17)12-20-10-3-1-2-4-16(20)22/h5-8,21H,1-4,9-12H2
• InChIKey: YAOXZWIKRQCNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0954163
• LogD (pH = 7.4): 2.0954163
• Log P: 2.0954163
• 摩尔折射率: 97.8943 cm^3
• 极化性: 33.31818 Å^3
• 极化表面积: 79.46 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: 0.8
• LOG S: -2.18
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5