5-{1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 837368
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C17H17ClN2O2S/c18-12-5-3-11(4-6-12)10-16(21)20-9-1-2-13(20)14-7-8-15(23-14)17(19)22/h3-8,13H,1-2,9-10H2,(H2,19,22)
• InChIKey: NVIMHGOQNVTXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(4-chlorophenyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.941447
• LogD (pH = 7.4): 2.9414473
• Log P: 2.941447
• 摩尔折射率: 91.3622 cm^3
• 极化性: 34.859386 Å^3
• 极化表面积: 63.4 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: 3.76
• LOG S: -4.95
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4