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

• ChemBase编号: 356762
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nnc(o1)CCC(=O)NCCCN1CCOCC1)c1sc(cc1)C
• Canonical SMILES: O=C(NCCCN1CCOCC1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-3-4-14(25-13)17-20-19-16(24-17)6-5-15(22)18-7-2-8-21-9-11-23-12-10-21/h3-4H,2,5-12H2,1H3,(H,18,22)
• InChIKey: LGNYUTMYOMQARF-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-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[3-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.265434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8859344
• LogD (pH = 7.4): 0.48056766
• Log P: 0.6272294
• 摩尔折射率: 108.0433 cm^3
• 极化性: 37.315613 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.86
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8