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

• ChemBase编号: 744041
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nnc(o1)CCC(=O)N(CCn1cncc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(N(CCn1cncc1)C)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-12-3-4-13(24-12)16-19-18-14(23-16)5-6-15(22)20(2)9-10-21-8-7-17-11-21/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: PKUSFCMTWCQXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36601362
• LogD (pH = 7.4): 0.8303511
• Log P: 0.89772856
• 摩尔折射率: 102.9215 cm^3
• 极化性: 34.8692 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -3.45
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7