N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 651088
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: s1c(C(=O)NCCN2C(=O)OCC2)ccc1C1NCCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C14H19N3O3S/c18-13(16-6-7-17-8-9-20-14(17)19)12-4-3-11(21-12)10-2-1-5-15-10/h3-4,10,15H,1-2,5-9H2,(H,16,18)
• InChIKey: LRBGQUDHABTQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.937328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3541002
• LogD (pH = 7.4): -1.2157027
• Log P: 0.8101014
• 摩尔折射率: 79.1112 cm^3
• 极化性: 30.460623 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5