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

• ChemBase编号: 865062
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ncsc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCCc1ncsc1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O2S/c21-15-4-2-14(3-5-15)20(9-1-10-20)19-25-24-18(27-19)7-6-17(26)22-11-8-16-12-28-13-23-16/h2-5,12-13H,1,6-11H2,(H,22,26)
• InChIKey: HVMGKTUMWFRIIP-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-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.64823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6621006
• LogD (pH = 7.4): 2.662386
• Log P: 2.6623895
• 摩尔折射率: 119.3708 cm^3
• 极化性: 41.305042 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -6.32
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8