5-{1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 485831
• 分子式: C20H20N2OS2
• 平均质量: 368.5156
• 单一同位素质量: 368.10170527
• SMILES: s1c(C2N(Cc3sc(cc3)c3ccccc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H20N2OS2/c21-20(23)19-11-10-18(25-19)16-7-4-12-22(16)13-15-8-9-17(24-15)14-5-2-1-3-6-14/h1-3,5-6,8-11,16H,4,7,12-13H2,(H2,21,23)
• InChIKey: FMGSVHSKOSENGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7425799
• LogD (pH = 7.4): 3.5044663
• Log P: 4.557454
• 摩尔折射率: 103.9871 cm^3
• 极化性: 41.029903 Å^3
• 极化表面积: 46.33 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: 4.44
• LOG S: -5.68
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5