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

• ChemBase编号: 620739
• 分子式: C15H21N3OS2
• 平均质量: 323.47674
• 单一同位素质量: 323.11260431
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1nc(sc1)CCC)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H21N3OS2/c1-6-7-13-17-12(8-20-13)15(19)18(5)9(2)14-10(3)21-11(4)16-14/h8-9H,6-7H2,1-5H3
• InChIKey: NNOFBTINZPNWBE-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-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-propyl-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): 3.383193
• LogD (pH = 7.4): 3.3864367
• Log P: 3.3864782
• 摩尔折射率: 86.7245 cm^3
• 极化性: 32.852734 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: 1.85
• LOG S: -3.14
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5