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

• ChemBase编号: 594469
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: s1c(C2N(Cc3occc3)CCC2)ccc1C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(s1)C1CCCN1Cc1ccco1
• InChI: InChI=1S/C19H23N3O4S/c23-18(20-7-9-21-10-12-26-19(21)24)17-6-5-16(27-17)15-4-1-8-22(15)13-14-3-2-11-25-14/h2-3,5-6,11,15H,1,4,7-10,12-13H2,(H,20,23)
• InChIKey: IAVBXEAGSZGCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12021635
• LogD (pH = 7.4): 1.5581824
• Log P: 1.977869
• 摩尔折射率: 101.4094 cm^3
• 极化性: 38.756523 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.23
• LOG S: -3.94
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7