3-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 376843
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c(ccs1)C)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-9-11-24-18(14)19(23)20-16-12-17(22)21(13-16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3,(H,20,23)
• InChIKey: UOGDYRYVTBXPJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.882042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1752155
• LogD (pH = 7.4): 3.1752155
• Log P: 3.1752157
• 摩尔折射率: 96.0336 cm^3
• 极化性: 36.55557 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6