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

• ChemBase编号: 705468
• 分子式: C21H22ClN3O2S
• 平均质量: 415.93628
• 单一同位素质量: 415.11212564
• SMILES: c1(nnc(o1)CCC(=O)NCc1sc(cc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2S/c1-14-3-8-17(28-14)13-23-18(26)9-10-19-24-25-20(27-19)21(11-2-12-21)15-4-6-16(22)7-5-15/h3-8H,2,9-13H2,1H3,(H,23,26)
• InChIKey: VDOCUMYFXMQOMM-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-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.826977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2438545
• LogD (pH = 7.4): 4.2438545
• Log P: 4.2438545
• 摩尔折射率: 121.9314 cm^3
• 极化性: 42.07105 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: 3.27
• LOG S: -7.09
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7