N-ethyl-6,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 829352
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1NC(=O)C(SC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-6-20(8-12-18-13(23-19-12)7-10(2)3)14(21)11-9-24-16(4,5)15(22)17-11/h10-11H,6-9H2,1-5H3,(H,17,22)
• InChIKey: QOVYJJMCBDIMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-ethyl-6,6-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.466673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.497533
• LogD (pH = 7.4): 1.497197
• Log P: 1.4975373
• 摩尔折射率: 94.4349 cm^3
• 极化性: 35.9635 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.31
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6