N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 717675
• 分子式: C15H16N4OS3
• 平均质量: 364.50874
• 单一同位素质量: 364.04862415
• SMILES: n1c(scc1CN(C(=O)CSc1n(ccn1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CSc1nccn1C
• InChI: InChI=1S/C15H16N4OS3/c1-18-6-5-16-15(18)23-10-13(20)19(2)8-11-9-22-14(17-11)12-4-3-7-21-12/h3-7,9H,8,10H2,1-2H3
• InChIKey: YOWZIULHZUZIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 18.713608
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3054712
• LogD (pH = 7.4): 2.4621198
• Log P: 2.464634
• 摩尔折射率: 105.2798 cm^3
• 极化性: 36.897034 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6