2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 507238
• 分子式: C16H15N3OS2
• 平均质量: 329.4398
• 单一同位素质量: 329.06565412
• SMILES: c1(c(scn1)CNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C16H15N3OS2/c1-11-19-13(9-21-11)7-15(20)17-8-14-16(18-10-22-14)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,20)
• InChIKey: AURCOQJHQWQDNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7428284
• LogD (pH = 7.4): 2.7441988
• Log P: 2.7442164
• 摩尔折射率: 87.7309 cm^3
• 极化性: 34.90715 Å^3
• 极化表面积: 54.88 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: 1.7
• LOG S: -3.06
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5