N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide

• ChemBase编号: 602383
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1C)C)C(N(C(=O)COc1c(nc(cc1)C)CC)C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-7-15-16(9-8-11(2)19-15)23-10-17(22)21(6)12(3)18-13(4)24-14(5)20-18/h8-9,12H,7,10H2,1-6H3
• InChIKey: UTPGYPWJCNDFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methylacetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.527931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8637642
• LogD (pH = 7.4): 2.4645789
• Log P: 2.4819987
• 摩尔折射率: 95.1641 cm^3
• 极化性: 36.796963 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6