2-(4-methanesulfonylmorpholin-3-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 325293
• 分子式: C12H20N4O6S
• 平均质量: 348.3754
• 单一同位素质量: 348.11035538
• SMILES: S(=O)(=O)(N1C(CC(=O)NCc2nc(on2)COC)COCC1)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)CC1COCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H20N4O6S/c1-20-8-12-14-10(15-22-12)6-13-11(17)5-9-7-21-4-3-16(9)23(2,18)19/h9H,3-8H2,1-2H3,(H,13,17)
• InChIKey: YUZZRJZZBMGDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylmorpholin-3-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methanesulfonylmorpholin-3-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[4-(methylsulfonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.333446
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9569818
• LogD (pH = 7.4): -1.9569863
• Log P: -1.9569817
• 摩尔折射率: 79.7414 cm^3
• 极化性: 31.341589 Å^3
• 极化表面积: 123.86 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: 8
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.13
• 极化表面积: 123.86 Å^2
• 可自由旋转的化学键: 6