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

• ChemBase编号: 596007
• 分子式: C20H20ClN3O2S
• 平均质量: 401.9097
• 单一同位素质量: 401.09647558
• SMILES: c1(nnc(o1)CCC(=O)NCc1cscc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1cscc1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O2S/c21-16-4-2-15(3-5-16)20(9-1-10-20)19-24-23-18(26-19)7-6-17(25)22-12-14-8-11-27-13-14/h2-5,8,11,13H,1,6-7,9-10,12H2,(H,22,25)
• InChIKey: IERXOKYQBTZXJH-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.742838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.465554
• LogD (pH = 7.4): 3.465554
• Log P: 3.465554
• 摩尔折射率: 117.091 cm^3
• 极化性: 40.313038 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: 2.77
• LOG S: -6.45
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7