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

• ChemBase编号: 646991
• 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)Cc3cn(cc3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c1-26-9-7-14(13-26)10-18(27)25-12-15-4-3-8-24-19(15)28-17-6-2-5-16(11-17)20(21,22)23/h2-9,11,13H,10,12H2,1H3,(H,25,27)
• InChIKey: PTILRMLDJIFBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8106163
• LogD (pH = 7.4): 3.8106806
• Log P: 3.8106816
• 摩尔折射率: 98.7237 cm^3
• 极化性: 36.599316 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: 1.51
• LOG S: -3.33
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6