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

• ChemBase编号: 820993
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: N1(C(=O)c2cocc2)C(c2sc(C(=O)NCc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cocc1)NCc1ccccn1
• InChI: InChI=1S/C20H19N3O3S/c24-19(22-12-15-4-1-2-9-21-15)18-7-6-17(27-18)16-5-3-10-23(16)20(25)14-8-11-26-13-14/h1-2,4,6-9,11,13,16H,3,5,10,12H2,(H,22,24)
• InChIKey: LPHIYWRQQRXQTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-[1-(3-furoyl)-2-pyrrolidinyl]-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.79418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.291462
• LogD (pH = 7.4): 2.3091998
• Log P: 2.309431
• 摩尔折射率: 101.8496 cm^3
• 极化性: 38.347908 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.07
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5