5-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 488145
• 分子式: C16H18N2O2S3
• 平均质量: 366.52132
• 单一同位素质量: 366.05304083
• SMILES: N1(C(=O)c2sc(cc2)SCC)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C16H18N2O2S3/c1-2-21-14-8-7-13(23-14)16(20)18-9-3-4-10(18)11-5-6-12(22-11)15(17)19/h5-8,10H,2-4,9H2,1H3,(H2,17,19)
• InChIKey: LWRBNKDFQGSFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-(1-{[5-(ethylthio)-2-thienyl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3173614
• LogD (pH = 7.4): 3.3173618
• Log P: 3.3173614
• 摩尔折射率: 96.1125 cm^3
• 极化性: 36.373325 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.16
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5