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

• ChemBase编号: 780680
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(nc(cs1)CNC(=O)c1sc(cc1)COC)N1CCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H19N3O2S2/c1-20-9-12-4-5-13(22-12)14(19)16-8-11-10-21-15(17-11)18-6-2-3-7-18/h4-5,10H,2-3,6-9H2,1H3,(H,16,19)
• InChIKey: DMCGEPPHUYHVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6311104
• LogD (pH = 7.4): 2.6314838
• Log P: 2.6314888
• 摩尔折射率: 89.0159 cm^3
• 极化性: 33.264526 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6