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

• ChemBase编号: 844642
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)c2sc(cc2)C2NCCC2)cccc1
• Canonical SMILES: O=C1OCCN1c1ccccc1NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H19N3O3S/c22-17(16-8-7-15(25-16)13-5-3-9-19-13)20-12-4-1-2-6-14(12)21-10-11-24-18(21)23/h1-2,4,6-8,13,19H,3,5,9-11H2,(H,20,22)
• InChIKey: QUTJPPOQKATWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46928838
• LogD (pH = 7.4): 0.7170211
• Log P: 2.6839075
• 摩尔折射率: 96.3582 cm^3
• 极化性: 36.487225 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4