N-(furan-2-ylmethyl)-5-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 737744
• 分子式: C17H17F3N2O3S
• 平均质量: 386.3886896
• 单一同位素质量: 386.09119807
• SMILES: N1(C(=O)CC(F)(F)F)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)CC(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C17H17F3N2O3S/c18-17(19,20)9-15(23)22-7-1-4-12(22)13-5-6-14(26-13)16(24)21-10-11-3-2-8-25-11/h2-3,5-6,8,12H,1,4,7,9-10H2,(H,21,24)
• InChIKey: ZFJYWEPIYQMHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-5-[1-(3,3,3-trifluoropropanoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.822872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5764194
• LogD (pH = 7.4): 2.5762575
• Log P: 2.5764213
• 摩尔折射率: 89.2951 cm^3
• 极化性: 33.01648 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5