N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 418536
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1CCOC1=O
• InChI: InChI=1S/C14H19N3O3S/c1-16(13(18)9-17-6-7-20-14(17)19)8-12-15-10-4-2-3-5-11(10)21-12/h2-9H2,1H3
• InChIKey: QOOYSEOFPHMLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.351055
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8978584
• LogD (pH = 7.4): 0.89825964
• Log P: 0.89826477
• 摩尔折射率: 77.7586 cm^3
• 极化性: 29.965036 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4