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

• ChemBase编号: 777559
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(cs1)CCNC(=O)Cc1nc(sc1)C)c1cnccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N4OS2/c1-11-19-14(10-22-11)7-15(21)18-6-4-13-9-23-16(20-13)12-3-2-5-17-8-12/h2-3,5,8-10H,4,6-7H2,1H3,(H,18,21)
• InChIKey: VZRUYYPLZRJZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.832989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6908659
• LogD (pH = 7.4): 1.7041122
• Log P: 1.7042837
• 摩尔折射率: 100.3045 cm^3
• 极化性: 35.209675 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.28
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6