N,6,6-trimethyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thiomorpholine-3-carboxamide

• ChemBase编号: 478698
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1NC(=O)C(SC1)(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-8(2)11-16-10(17-21-11)6-18(5)12(19)9-7-22-14(3,4)13(20)15-9/h8-9H,6-7H2,1-5H3,(H,15,20)
• InChIKey: ZFEIKKWZYHNGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6,6-trimethyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thiomorpholine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6,6-trimethyl-5-oxo-3-thiomorpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.605281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9562416
• LogD (pH = 7.4): 0.9559974
• Log P: 0.95624477
• 摩尔折射率: 85.1112 cm^3
• 极化性: 32.30532 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.52
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4