N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 416642
• 分子式: C17H21F4NO3
• 平均质量: 363.3471528
• 单一同位素质量: 363.14575642
• SMILES: C(C(F)F)(F)(F)COCC(=O)N(C1CC1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)COCC(C(F)F)(F)F)C1CC1
• InChI: InChI=1S/C17H21F4NO3/c1-2-25-14-5-3-4-12(8-14)9-22(13-6-7-13)15(23)10-24-11-17(20,21)16(18)19/h3-5,8,13,16H,2,6-7,9-11H2,1H3
• InChIKey: DESFMUGWUQOYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.737883
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7990952
• LogD (pH = 7.4): 2.7990952
• Log P: 2.7990952
• 摩尔折射率: 82.9767 cm^3
• 极化性: 31.577782 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9