4-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propoxy}benzamide

• ChemBase编号: 575091
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(c(=O)n(ccc1)CCCOc1ccc(C(=O)N)cc1)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)13-3-1-8-21(15(13)23)9-2-10-24-12-6-4-11(5-7-12)14(20)22/h1,3-8H,2,9-10H2,(H2,20,22)
• InChIKey: FVOCYHVXFYOEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propoxy}benzamide
• 别名: 4-{3-[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.61918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5551643
• LogD (pH = 7.4): 1.5551652
• Log P: 1.5551652
• 摩尔折射率: 82.7276 cm^3
• 极化性: 29.791296 Å^3
• 极化表面积: 72.63 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: 1.94
• LOG S: -3.34
• 极化表面积: 74.32 Å^2
• 可自由旋转的化学键: 7