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

• ChemBase编号: 535652
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: C(c1cc(Oc2c(CNC(=O)C(OC(C)C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(OC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H21F3N2O3/c1-12(2)26-13(3)17(25)24-11-14-6-5-9-23-18(14)27-16-8-4-7-15(10-16)19(20,21)22/h4-10,12-13H,11H2,1-3H3,(H,24,25)
• InChIKey: KJBXVVFJTLWZOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.093449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8407419
• LogD (pH = 7.4): 3.8407986
• Log P: 3.8408072
• 摩尔折射率: 94.461 cm^3
• 极化性: 35.63922 Å^3
• 极化表面积: 60.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 60.45 Å^2