N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 380729
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CCSCC2)cccc1
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C14H17N3O3S/c18-13(16-6-9-21-10-7-16)15-11-3-1-2-4-12(11)17-5-8-20-14(17)19/h1-4H,5-10H2,(H,15,18)
• InChIKey: KHDDXUSIGGMEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.145894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2354641
• LogD (pH = 7.4): 1.2354568
• Log P: 1.2354642
• 摩尔折射率: 82.3847 cm^3
• 极化性: 30.9321 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2