2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]acetamide

• ChemBase编号: 435247
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(CC(=O)N(C(c2cnccc2)CCCC)C)sc(nc1C)C
• Canonical SMILES: CCCCC(N(C(=O)Cc1sc(nc1C)C)C)c1cccnc1
• InChI: InChI=1S/C18H25N3OS/c1-5-6-9-16(15-8-7-10-19-12-15)21(4)18(22)11-17-13(2)20-14(3)23-17/h7-8,10,12,16H,5-6,9,11H2,1-4H3
• InChIKey: OZUZQWMGFWKFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-(1-pyridin-3-ylpentyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.561619
• LogD (pH = 7.4): 2.6311293
• Log P: 2.632106
• 摩尔折射率: 93.6064 cm^3
• 极化性: 36.250744 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7