N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide

• ChemBase编号: 570990
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(NC(=O)C(=O)N(Cc2sccc2)CCOC)nc(cs1)C
• Canonical SMILES: COCCN(C(=O)C(=O)Nc1scc(n1)C)Cc1cccs1
• InChI: InChI=1S/C14H17N3O3S2/c1-10-9-22-14(15-10)16-12(18)13(19)17(5-6-20-2)8-11-4-3-7-21-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16,18)
• InChIKey: IQGSOOLSQSUQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide
• IUPAC传统名: N'-(2-methoxyethyl)-N-(4-methyl-1,3-thiazol-2-yl)-N'-(thiophen-2-ylmethyl)ethanediamide
• 别名: N-(2-methoxyethyl)-N'-(4-methyl-1,3-thiazol-2-yl)-N-(2-thienylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.93558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.875736
• LogD (pH = 7.4): 1.8745513
• Log P: 1.8757517
• 摩尔折射率: 86.1507 cm^3
• 极化性: 32.39781 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7