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

• ChemBase编号: 446204
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4OS2/c1-17-16-19-13(10-23-16)15(21)20(2)8-12-9-22-14(18-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,19)
• InChIKey: BFIRXZMVKSONTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.207863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.962302
• LogD (pH = 7.4): 2.9624162
• Log P: 2.9624176
• 摩尔折射率: 103.8337 cm^3
• 极化性: 35.26989 Å^3
• 极化表面积: 58.12 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: 1.59
• LOG S: -3.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5