5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 329520
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: s1c(C2N(Cc3cocc3)CCC2)ccc1C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cocc1)NCCc1ccncc1
• InChI: InChI=1S/C21H23N3O2S/c25-21(23-11-7-16-5-9-22-10-6-16)20-4-3-19(27-20)18-2-1-12-24(18)14-17-8-13-26-15-17/h3-6,8-10,13,15,18H,1-2,7,11-12,14H2,(H,23,25)
• InChIKey: QBOXQZSNFBQQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(3-furylmethyl)-2-pyrrolidinyl]-N-[2-(4-pyridinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.949636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99035776
• LogD (pH = 7.4): 2.7670052
• Log P: 3.160025
• 摩尔折射率: 106.7977 cm^3
• 极化性: 40.670147 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7