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

• ChemBase编号: 391789
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)C(n3cccc3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(n1cccc1)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c1-14(26-10-2-3-11-26)18(27)25-13-15-6-5-9-24-19(15)28-17-8-4-7-16(12-17)20(21,22)23/h2-12,14H,13H2,1H3,(H,25,27)
• InChIKey: LFUWASSTIGWWBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2196155
• LogD (pH = 7.4): 4.2196794
• Log P: 4.219681
• 摩尔折射率: 97.9946 cm^3
• 极化性: 36.67665 Å^3
• 极化表面积: 56.15 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: 2.24
• LOG S: -3.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6