5-(hydroxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]furan-2-carboxamide

• ChemBase编号: 429508
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C(=O)(c1oc(cc1)CO)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)CO)C)c1cccnc1
• InChI: InChI=1S/C15H18N2O3/c1-3-13(11-5-4-8-16-9-11)17(2)15(19)14-7-6-12(10-18)20-14/h4-9,13,18H,3,10H2,1-2H3
• InChIKey: VGLHUWCKNYEHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-methyl-N-(1-pyridin-3-ylpropyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.640584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8614295
• LogD (pH = 7.4): 0.9290809
• Log P: 0.93003434
• 摩尔折射率: 75.4126 cm^3
• 极化性: 28.5655 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 0.39
• LOG S: -0.23
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5