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

• ChemBase编号: 520037
• 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)c1sc(cc1)C)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14-9-10-17(24-14)19(23)20-16-12-18(22)21(13-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3,(H,20,23)
• InChIKey: PKWMRDLICCMAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.307655
• LogD (pH = 7.4): 3.307655
• Log P: 3.307655
• 摩尔折射率: 96.0487 cm^3
• 极化性: 36.55926 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: 3.92
• LOG S: -4.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6