2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 716479
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)CC3NC(=O)CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)13-4-1-5-15(9-13)28-18-12(3-2-8-23-18)11-24-17(27)10-14-6-7-16(26)25-14/h1-5,8-9,14H,6-7,10-11H2,(H,24,27)(H,25,26)
• InChIKey: ZCOLDWNOVUBFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(5-oxo-2-pyrrolidinyl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.20822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0912158
• LogD (pH = 7.4): 2.0912797
• Log P: 2.0912812
• 摩尔折射率: 94.4147 cm^3
• 极化性: 35.502186 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.9
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6