6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 864597
• 分子式: C11H15N3O3S
• 平均质量: 269.3201
• 单一同位素质量: 269.08341236
• SMILES: N1C(=O)C(SCC1C(=O)NCc1nocc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1ccon1
• InChI: InChI=1S/C11H15N3O3S/c1-11(2)10(16)13-8(6-18-11)9(15)12-5-7-3-4-17-14-7/h3-4,8H,5-6H2,1-2H3,(H,12,15)(H,13,16)
• InChIKey: UNAILUCHAXHDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-oxothiomorpholine-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.380378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3455596
• LogD (pH = 7.4): -0.34595674
• Log P: -0.3455544
• 摩尔折射率: 67.3654 cm^3
• 极化性: 25.90071 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.74
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 3