N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 645067
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CC(=O)NCc2nc(sc2)C)COCC1
• Canonical SMILES: Cc1nc(cs1)CNC(=O)CC1COCCN1C(=O)CN1CCOC1=O
• InChI: InChI=1S/C16H22N4O5S/c1-11-18-12(10-26-11)7-17-14(21)6-13-9-24-4-3-20(13)15(22)8-19-2-5-25-16(19)23/h10,13H,2-9H2,1H3,(H,17,21)
• InChIKey: IOKXRSGPEVVZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.885775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.456973
• LogD (pH = 7.4): -1.4559911
• Log P: -1.4559785
• 摩尔折射率: 91.6012 cm^3
• 极化性: 35.742165 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.43
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6