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

• ChemBase编号: 564502
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(c1cc(Oc2c(CNC(=O)CCC3CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)CCC1CC1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)15-4-1-5-16(11-15)26-18-14(3-2-10-23-18)12-24-17(25)9-8-13-6-7-13/h1-5,10-11,13H,6-9,12H2,(H,24,25)
• InChIKey: MTYJLWYWGHFUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5898905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0856824
• LogD (pH = 7.4): 4.085747
• Log P: 4.085748
• 摩尔折射率: 90.9216 cm^3
• 极化性: 34.18336 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7