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

• ChemBase编号: 506344
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(oc(n1)CCC(=O)NCc1sc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-12-7-8-14(23-12)11-18-15(21)9-10-16-19-20-17(22-16)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,18,21)
• InChIKey: SQMYXMAWMYJFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.627332
• LogD (pH = 7.4): 2.627332
• Log P: 2.627332
• 摩尔折射率: 100.6969 cm^3
• 极化性: 34.30339 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.99
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6