2-(2-phenyl-1,3-thiazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 736120
• 分子式: C19H20N4OS2
• 平均质量: 384.5183
• 单一同位素质量: 384.10785328
• SMILES: c1(nc(cs1)CNC(=O)Cc1nc(sc1)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H20N4OS2/c24-17(10-15-12-25-18(21-15)14-6-2-1-3-7-14)20-11-16-13-26-19(22-16)23-8-4-5-9-23/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,24)
• InChIKey: AIQGEYBFRFXXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.768316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.759442
• LogD (pH = 7.4): 3.7599633
• Log P: 3.75997
• 摩尔折射率: 114.7642 cm^3
• 极化性: 40.25543 Å^3
• 极化表面积: 58.12 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: 1.91
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6