3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 689214
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(nnc(o1)CCC(=O)NCC=C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: C=CCNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-2-12-20-15(23)8-9-16-21-22-17(24-16)18(10-3-11-18)13-4-6-14(19)7-5-13/h2,4-7H,1,3,8-12H2,(H,20,23)
• InChIKey: LRXXUMMEOVYVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.854789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6918888
• LogD (pH = 7.4): 2.6918888
• Log P: 2.6918888
• 摩尔折射率: 104.5353 cm^3
• 极化性: 35.488033 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.29
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7