2-(2,5-dimethoxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 456877
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1c(scc1CN(C(=O)Cc1c(ccc(c1)OC)OC)C)C(C)C
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1csc(n1)C(C)C)C)OC
• InChI: InChI=1S/C18H24N2O3S/c1-12(2)18-19-14(11-24-18)10-20(3)17(21)9-13-8-15(22-4)6-7-16(13)23-5/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: UPGBTZPAQDWBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7667913
• LogD (pH = 7.4): 2.7673783
• Log P: 2.7673857
• 摩尔折射率: 94.8485 cm^3
• 极化性: 36.759823 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7