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

• ChemBase编号: 638097
• 分子式: C15H15N3OS3
• 平均质量: 349.4941
• 单一同位素质量: 349.03772512
• SMILES: n1c(scc1CN(C(=O)Cc1nc(sc1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N3OS3/c1-10-16-11(8-21-10)6-14(19)18(2)7-12-9-22-15(17-12)13-4-3-5-20-13/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: URIZIHCSBXOGKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.684384
• LogD (pH = 7.4): 2.68575
• Log P: 2.6857677
• 摩尔折射率: 99.5486 cm^3
• 极化性: 34.802517 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5