N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 435596
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: C(=O)(Cc1nc(sc1)C)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)Cc1csc(n1)C)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12(9-14-7-5-6-8-16(14)21-4)19(3)17(20)10-15-11-22-13(2)18-15/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: YNRJKQBJEQWVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6897922
• LogD (pH = 7.4): 2.6911323
• Log P: 2.6911495
• 摩尔折射率: 88.5079 cm^3
• 极化性: 34.231552 Å^3
• 极化表面积: 42.43 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: 2.13
• LOG S: -3.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6