5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide

• ChemBase编号: 738020
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)C2CC2)C(c2sc(C(=O)NCCOc3cnccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCCOc1cccnc1)C1CC1
• InChI: InChI=1S/C20H23N3O3S/c24-19(22-10-12-26-15-3-1-9-21-13-15)18-8-7-17(27-18)16-4-2-11-23(16)20(25)14-5-6-14/h1,3,7-9,13-14,16H,2,4-6,10-12H2,(H,22,24)
• InChIKey: DRDKVMURJIVFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopropanecarbonylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(cyclopropylcarbonyl)-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8636295
• LogD (pH = 7.4): 1.9319483
• Log P: 1.932912
• 摩尔折射率: 102.5267 cm^3
• 极化性: 39.412266 Å^3
• 极化表面积: 71.53 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: 0.89
• LOG S: -2.77
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7