5-[1-(1H-imidazol-4-ylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 353634
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: s1c(C2N(Cc3nc[nH]c3)CCC2)ccc1C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C18H23N5O3S/c24-17(20-5-7-22-8-9-26-18(22)25)16-4-3-15(27-16)14-2-1-6-23(14)11-13-10-19-12-21-13/h3-4,10,12,14H,1-2,5-9,11H2,(H,19,21)(H,20,24)
• InChIKey: CCBLLWUMKYUXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-4-ylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1H-imidazol-4-ylmethyl)pyrrolidin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(1H-imidazol-4-ylmethyl)-2-pyrrolidinyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.869418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5030654
• LogD (pH = 7.4): 0.7687255
• Log P: 0.8806243
• 摩尔折射率: 101.4511 cm^3
• 极化性: 38.709705 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.79
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7