N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 558944
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(c(sc1)CCC(=O)NC(COc1c(cccc1C)C)C)C
• Canonical SMILES: CC(NC(=O)CCc1scnc1C)COc1c(C)cccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-12-6-5-7-13(2)18(12)22-10-14(3)20-17(21)9-8-16-15(4)19-11-23-16/h5-7,11,14H,8-10H2,1-4H3,(H,20,21)
• InChIKey: TUGQSFSCRKRKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.360879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4820328
• LogD (pH = 7.4): 3.4823618
• Log P: 3.482366
• 摩尔折射率: 93.4769 cm^3
• 极化性: 35.921555 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7