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

• ChemBase编号: 657175
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nc(sc1C)C)C(N(C(=O)COCc1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)COCc1ccccc1
• InChI: InChI=1S/C17H22N2O2S/c1-12(17-13(2)22-14(3)18-17)19(4)16(20)11-21-10-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: CSTALDGVQQTGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.751804
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7665582
• LogD (pH = 7.4): 2.7698014
• Log P: 2.7698429
• 摩尔折射率: 88.615 cm^3
• 极化性: 34.164513 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: 2.78
• LOG S: -3.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6