3-(1-methylcyclopropyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 679785
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C(c1cc(Oc2c(CNC(=O)CCC3(CC3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)CCC1(C)CC1
• InChI: InChI=1S/C20H21F3N2O2/c1-19(9-10-19)8-7-17(26)25-13-14-4-3-11-24-18(14)27-16-6-2-5-15(12-16)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
• InChIKey: BOPGBLWCVJVYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylcyclopropyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(1-methylcyclopropyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-(1-methylcyclopropyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.670378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.38573
• LogD (pH = 7.4): 4.385794
• Log P: 4.385795
• 摩尔折射率: 95.3967 cm^3
• 极化性: 36.00604 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: 2.87
• LOG S: -4.41
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7