N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase编号: 636225
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: c1(C(N(C(=O)CCc2c(ncs2)C)C)C)scnc1
• Canonical SMILES: O=C(N(C(c1scnc1)C)C)CCc1scnc1C
• InChI: InChI=1S/C13H17N3OS2/c1-9-11(19-8-15-9)4-5-13(17)16(3)10(2)12-6-14-7-18-12/h6-8,10H,4-5H2,1-3H3
• InChIKey: SNZPADOIHRZQJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5504552
• LogD (pH = 7.4): 1.5508499
• Log P: 1.550855
• 摩尔折射率: 77.3441 cm^3
• 极化性: 29.53979 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: 0.5
• LOG S: -1.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5