3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 834865
• 分子式: C19H18N6O2S
• 平均质量: 394.45022
• 单一同位素质量: 394.12119485
• SMILES: c1(nnc(o1)CCC(=O)NCc1c(n2ncnc2)cccc1)c1sc(cc1)C
• Canonical SMILES: O=C(NCc1ccccc1n1ncnc1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C19H18N6O2S/c1-13-6-7-16(28-13)19-24-23-18(27-19)9-8-17(26)21-10-14-4-2-3-5-15(14)25-12-20-11-22-25/h2-7,11-12H,8-10H2,1H3,(H,21,26)
• InChIKey: XXXDLSSGCDNYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.7884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8908002
• LogD (pH = 7.4): 1.8908963
• Log P: 1.8908975
• 摩尔折射率: 118.2327 cm^3
• 极化性: 40.536015 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.96
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7