N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 744603
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: C(=O)(N1C(CC(=O)NCCc2nc(on2)C)COCC1)c1cscc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cscc1)NCCc1noc(n1)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-18-14(19-24-11)2-4-17-15(21)8-13-9-23-6-5-20(13)16(22)12-3-7-25-10-12/h3,7,10,13H,2,4-6,8-9H2,1H3,(H,17,21)
• InChIKey: CWJBOURLYVQJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(3-thienylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.716842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30174348
• LogD (pH = 7.4): 0.30174354
• Log P: 0.30174357
• 摩尔折射率: 92.1627 cm^3
• 极化性: 34.37923 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.14
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6