5-(2-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 464905
• 分子式: C18H15ClN2O3
• 平均质量: 342.7763
• 单一同位素质量: 342.07712003
• SMILES: c1(oc(C(=O)NCC(c2ncccc2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H15ClN2O3/c19-13-6-2-1-5-12(13)16-8-9-17(24-16)18(23)21-11-15(22)14-7-3-4-10-20-14/h1-10,15,22H,11H2,(H,21,23)
• InChIKey: GQGGUWHLAVOJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[2-hydroxy-2-(2-pyridinyl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.374033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3427916
• LogD (pH = 7.4): 2.3885875
• Log P: 2.389207
• 摩尔折射率: 90.2136 cm^3
• 极化性: 35.85962 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.26
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5