5-(oxolan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 423937
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c1(nc(cs1)CNC(=O)c1sc(cc1)C1OCCC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H21N3O2S2/c21-16(15-6-5-14(24-15)13-4-3-9-22-13)18-10-12-11-23-17(19-12)20-7-1-2-8-20/h5-6,11,13H,1-4,7-10H2,(H,18,21)
• InChIKey: WHVPNCZQGWQLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.680855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.096675
• LogD (pH = 7.4): 3.0970483
• Log P: 3.0970533
• 摩尔折射率: 96.2271 cm^3
• 极化性: 36.209934 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.94
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5