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

• ChemBase编号: 442508
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: n1c(onc1CNC(=O)C1NC(=O)C(SC1)(C)C)c1occc1
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H16N4O4S/c1-14(2)13(20)16-8(7-23-14)11(19)15-6-10-17-12(22-18-10)9-4-3-5-21-9/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: HGVFYJDQQFHFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.304298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43395585
• LogD (pH = 7.4): 0.43346766
• Log P: 0.43396208
• 摩尔折射率: 94.0649 cm^3
• 极化性: 32.211983 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 4