4-methoxy-N-methyl-3-[2-(trifluoromethoxy)phenyl]benzamide

• ChemBase编号: 517830
• 分子式: C16H14F3NO3
• 平均质量: 325.2824696
• 单一同位素质量: 325.09257797
• SMILES: c1(c2c(OC(F)(F)F)cccc2)cc(C(=O)NC)ccc1OC
• Canonical SMILES: COc1ccc(cc1c1ccccc1OC(F)(F)F)C(=O)NC
• InChI: InChI=1S/C16H14F3NO3/c1-20-15(21)10-7-8-13(22-2)12(9-10)11-5-3-4-6-14(11)23-16(17,18)19/h3-9H,1-2H3,(H,20,21)
• InChIKey: JIJOTYRLDQVVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-[2-(trifluoromethoxy)phenyl]benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-[2-(trifluoromethoxy)phenyl]benzamide
• 别名: 6-methoxy-N-methyl-2'-(trifluoromethoxy)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.128432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9682276
• LogD (pH = 7.4): 3.9682279
• Log P: 3.9682279
• 摩尔折射率: 74.7028 cm^3
• 极化性: 30.20083 Å^3
• 极化表面积: 47.56 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: 3.23
• LOG S: -4.33
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4