2-(2,4-difluorophenoxy)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]acetamide

• ChemBase编号: 689485
• 分子式: C19H16F2N2O2S
• 平均质量: 374.4043464
• 单一同位素质量: 374.0900552
• SMILES: n1c(csc1CN(C(=O)COc1c(cc(cc1)F)F)C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H16F2N2O2S/c1-23(19(24)11-25-17-8-7-14(20)9-15(17)21)10-18-22-16(12-26-18)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3
• InChIKey: AWWACBUIOLRZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54712
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.708861
• LogD (pH = 7.4): 3.708879
• Log P: 3.7088792
• 摩尔折射率: 94.5664 cm^3
• 极化性: 37.243324 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: 3.74
• LOG S: -5.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6