N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase编号: 834237
• 分子式: C18H15ClN2O3
• 平均质量: 342.7763
• 单一同位素质量: 342.07712003
• SMILES: c1(C(=O)NC(c2ccc(cc2)Cl)c2ccncc2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• InChI: InChI=1S/C18H15ClN2O3/c19-14-3-1-12(2-4-14)17(13-7-9-20-10-8-13)21-18(23)16-6-5-15(11-22)24-16/h1-10,17,22H,11H2,(H,21,23)
• InChIKey: KQSBBLCEFYGQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.419876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0492644
• LogD (pH = 7.4): 2.1539795
• Log P: 2.1555457
• 摩尔折射率: 90.6607 cm^3
• 极化性: 34.50606 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: 2.16
• LOG S: -2.24
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5