3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

• ChemBase编号: 715661
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(oc(n1)CCC(=O)NCCc1ccc(cc1)O)C1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1CCCCC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O3/c23-16-8-6-14(7-9-16)12-13-20-17(24)10-11-18-21-22-19(25-18)15-4-2-1-3-5-15/h6-9,15,23H,1-5,10-13H2,(H,20,24)
• InChIKey: OAOKMKYIUKHWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2654397
• LogD (pH = 7.4): 2.2621021
• Log P: 2.2654824
• 摩尔折射率: 96.0279 cm^3
• 极化性: 36.308006 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -4.93
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7