2-(2,4-difluorophenoxy)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 830478
• 分子式: C15H16F2N2O2S
• 平均质量: 326.3615464
• 单一同位素质量: 326.0900552
• SMILES: n1c(sc(c1C)C)CCNC(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H16F2N2O2S/c1-9-10(2)22-15(19-9)5-6-18-14(20)8-21-13-4-3-11(16)7-12(13)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,20)
• InChIKey: VKKMJHGAUAWQSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.421875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4652019
• LogD (pH = 7.4): 2.466356
• Log P: 2.4663713
• 摩尔折射率: 79.2527 cm^3
• 极化性: 29.967184 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.3
• LOG S: -4.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6