4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 551114
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2CC(O)COCC2)cccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-15-12-23(10-11-26-13-15)20(25)17-9-5-4-8-16(17)19-21-18(22-27-19)14-6-2-1-3-7-14/h1-9,15,24H,10-13H2
• InChIKey: MERXUBGBNGMJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.525339
• LogD (pH = 7.4): 2.5253391
• Log P: 2.5253391
• 摩尔折射率: 121.0956 cm^3
• 极化性: 38.627945 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3