4-(5-methylfuran-2-yl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 729136
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H16N2O2/c1-13-5-10-17(22-13)14-6-8-15(9-7-14)18(21)20-12-16-4-2-3-11-19-16/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: VTUMIOUXJJTOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylfuran-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(5-methylfuran-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(5-methyl-2-furyl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.455132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5248983
• LogD (pH = 7.4): 2.5426369
• Log P: 2.5428681
• 摩尔折射率: 84.6434 cm^3
• 极化性: 33.2872 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.48
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4