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

• ChemBase编号: 733406
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: S(=O)(=O)(N1C(CC(=O)NCCc2nc(on2)CC)COCC1)C1CC1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)CC1COCCN1S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H24N4O5S/c1-2-15-17-13(18-24-15)5-6-16-14(20)9-11-10-23-8-7-19(11)25(21,22)12-3-4-12/h11-12H,2-10H2,1H3,(H,16,20)
• InChIKey: OPARWPFUYDCVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22387514
• LogD (pH = 7.4): -0.22387512
• Log P: -0.2238751
• 摩尔折射率: 90.0731 cm^3
• 极化性: 35.25809 Å^3
• 极化表面积: 114.63 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: -1.03
• LOG S: -2.35
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7