N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-fluoro-3-hydroxybenzamide

• ChemBase编号: 407312
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: n1c(onc1CCNC(=O)c1cc(c(cc1)F)O)C1CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)F)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H16FN3O3/c16-11-5-4-10(8-12(11)20)14(21)17-7-6-13-18-15(22-19-13)9-2-1-3-9/h4-5,8-9,20H,1-3,6-7H2,(H,17,21)
• InChIKey: ZKICDUHHKKDKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-fluoro-3-hydroxybenzamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-fluoro-3-hydroxybenzamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-4-fluoro-3-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 7.7581167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4024806
• LogD (pH = 7.4): 2.2478924
• Log P: 2.4048595
• 摩尔折射率: 78.1101 cm^3
• 极化性: 28.52161 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 2.21
• LOG S: -2.73
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5