2-cyclopropyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 561370
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(c1cc(Oc2c(CNC(=O)CC3CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)14-4-1-5-15(10-14)25-17-13(3-2-8-22-17)11-23-16(24)9-12-6-7-12/h1-5,8,10,12H,6-7,9,11H2,(H,23,24)
• InChIKey: OCOWKESAWTXIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.49907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.641114
• LogD (pH = 7.4): 3.6411781
• Log P: 3.6411793
• 摩尔折射率: 86.3206 cm^3
• 极化性: 32.362827 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6