N-(furan-2-ylmethyl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 787602
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: N1(C(=O)Cc2ncccc2)C(c2sc(C(=O)NCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O3S/c25-20(13-15-5-1-2-10-22-15)24-11-3-7-17(24)18-8-9-19(28-18)21(26)23-14-16-6-4-12-27-16/h1-2,4-6,8-10,12,17H,3,7,11,13-14H2,(H,23,26)
• InChIKey: PZLZMJGZPJQFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-5-[1-(2-pyridinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.720831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4867413
• LogD (pH = 7.4): 2.5136213
• Log P: 2.513976
• 摩尔折射率: 105.9287 cm^3
• 极化性: 40.38618 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.28
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6