N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-phenoxybutanamide

• ChemBase编号: 730069
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCCOc1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCCOc1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-13(18-14(2)23-15(3)19-18)20(4)17(21)11-8-12-22-16-9-6-5-7-10-16/h5-7,9-10,13H,8,11-12H2,1-4H3
• InChIKey: ZMVQYFJQYXVJMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2587838
• LogD (pH = 7.4): 3.2620273
• Log P: 3.262069
• 摩尔折射率: 92.9655 cm^3
• 极化性: 35.993233 Å^3
• 极化表面积: 42.43 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: 2.97
• LOG S: -4.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7