2,3-difluoro-6-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

• ChemBase编号: 317998
• 分子式: C14H14F2N2O2S
• 平均质量: 312.3349664
• 单一同位素质量: 312.07440514
• SMILES: c1(c(c(ccc1OC)F)F)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: COc1ccc(c(c1C(=O)NCCc1scnc1C)F)F
• InChI: InChI=1S/C14H14F2N2O2S/c1-8-11(21-7-18-8)5-6-17-14(19)12-10(20-2)4-3-9(15)13(12)16/h3-4,7H,5-6H2,1-2H3,(H,17,19)
• InChIKey: GWJHZMIFSHBKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
• 别名: 2,3-difluoro-6-methoxy-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.962447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1107035
• LogD (pH = 7.4): 2.1110168
• Log P: 2.1110315
• 摩尔折射率: 75.9911 cm^3
• 极化性: 28.02501 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.62
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5