5-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide

• ChemBase编号: 598883
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)CCN2OCCC2)C(c2sc(C(=O)NCCC)cc2)CCC1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CCN1CCCO1
• InChI: InChI=1S/C18H27N3O3S/c1-2-9-19-18(23)16-7-6-15(25-16)14-5-3-11-21(14)17(22)8-12-20-10-4-13-24-20/h6-7,14H,2-5,8-13H2,1H3,(H,19,23)
• InChIKey: NIAMPGGDKAYYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-2-yl}-N-propylthiophene-2-carboxamide
• 别名: 5-{1-[3-(2-isoxazolidinyl)propanoyl]-2-pyrrolidinyl}-N-propyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2359627
• LogD (pH = 7.4): 1.2360784
• Log P: 1.23608
• 摩尔折射率: 97.9818 cm^3
• 极化性: 37.78309 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7