N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide

• ChemBase编号: 513474
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C(=O)Nc1nc(cs1)C)C)C
• Canonical SMILES: Cc1csc(n1)NC(=O)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H18N4O2S2/c1-7-6-21-14(15-7)17-12(19)13(20)18(5)8(2)11-9(3)22-10(4)16-11/h6,8H,1-5H3,(H,15,17,19)
• InChIKey: JLEKFXJPWDLCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-1,3-thiazol-2-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.93583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0845017
• LogD (pH = 7.4): 2.086559
• Log P: 2.0878003
• 摩尔折射率: 86.8944 cm^3
• 极化性: 32.500122 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4