N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide

• ChemBase编号: 591630
• 分子式: C19H18F4N2O4
• 平均质量: 414.3508328
• 单一同位素质量: 414.12026995
• SMILES: C(C(F)F)(F)(F)COCC(=O)Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C19H18F4N2O4/c1-28-15-7-3-6-14(9-15)25-17(27)12-4-2-5-13(8-12)24-16(26)10-29-11-19(22,23)18(20)21/h2-9,18H,10-11H2,1H3,(H,24,26)(H,25,27)
• InChIKey: QFCSVOZFWDZYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[2-(2,2,3,3-tetrafluoropropoxy)acetamido]benzamide
• 别名: N-(3-methoxyphenyl)-3-{[(2,2,3,3-tetrafluoropropoxy)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.632212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1380267
• LogD (pH = 7.4): 3.1380243
• Log P: 3.1380267
• 摩尔折射率: 98.5995 cm^3
• 极化性: 35.731495 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.6
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8