2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]morpholin-3-yl}-N-(oxan-4-yl)acetamide

• ChemBase编号: 785571
• 分子式: C16H25N3O6S
• 平均质量: 387.4512
• 单一同位素质量: 387.14640654
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CC(=O)NC2CCOCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1S(=O)(=O)c1c(C)noc1C)NC1CCOCC1
• InChI: InChI=1S/C16H25N3O6S/c1-11-16(12(2)25-18-11)26(21,22)19-5-8-24-10-14(19)9-15(20)17-13-3-6-23-7-4-13/h13-14H,3-10H2,1-2H3,(H,17,20)
• InChIKey: PJAZIXPKLHEAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]morpholin-3-yl}-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[4-(dimethyl-1,2-oxazol-4-ylsulfonyl)morpholin-3-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-{4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-morpholinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.611425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3437145
• LogD (pH = 7.4): -1.3437122
• Log P: -1.3437122
• 摩尔折射率: 93.9156 cm^3
• 极化性: 36.726616 Å^3
• 极化表面积: 110.97 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: 7
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.54
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 4