2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 572557
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4OS2/c1-4-19-18-20-12(2)15(25-18)17(23)22(3)10-14-11-24-16(21-14)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,19,20)
• InChIKey: JSHYJNQKJZTCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.340368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1968954
• LogD (pH = 7.4): 3.197181
• Log P: 3.1971848
• 摩尔折射率: 113.3299 cm^3
• 极化性: 38.865105 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: 2.58
• LOG S: -4.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6