N-methyl-2-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 399778
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)nc(sc1)CCC
• Canonical SMILES: CN(C(=O)c1csc(n1)CCC)C(c1cncs1)C
• InChI: InChI=1S/C13H17N3OS2/c1-4-5-12-15-10(7-18-12)13(17)16(3)9(2)11-6-14-8-19-11/h6-9H,4-5H2,1-3H3
• InChIKey: CRTUAZHCLYWABU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5162623
• LogD (pH = 7.4): 2.51633
• Log P: 2.516331
• 摩尔折射率: 77.4587 cm^3
• 极化性: 29.34849 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: 0.73
• LOG S: -1.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5