N,2,4-trimethyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 390496
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c(nc(s1)C)C
• Canonical SMILES: CCCCC(N(C(=O)c1sc(nc1C)C)C)c1cccnc1
• InChI: InChI=1S/C17H23N3OS/c1-5-6-9-15(14-8-7-10-18-11-14)20(4)17(21)16-12(2)19-13(3)22-16/h7-8,10-11,15H,5-6,9H2,1-4H3
• InChIKey: QIUWTLKAORQPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,4-trimethyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2,4-trimethyl-N-[1-(pyridin-3-yl)pentyl]-1,3-thiazole-5-carboxamide
• 别名: N,2,4-trimethyl-N-(1-pyridin-3-ylpentyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5832553
• LogD (pH = 7.4): 2.6509867
• Log P: 2.6519408
• 摩尔折射率: 89.555 cm^3
• 极化性: 34.21531 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.92
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6