N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 349841
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2c(scc2)cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H20N2O2S/c1-11(2)19-10-14(8-16(19)20)17(21)18-9-12-3-4-15-13(7-12)5-6-22-15/h3-7,11,14H,8-10H2,1-2H3,(H,18,21)
• InChIKey: HFNYGCLLCWTUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.599062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.813333
• LogD (pH = 7.4): 1.813333
• Log P: 1.813333
• 摩尔折射率: 87.0795 cm^3
• 极化性: 34.745678 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4