5-(hydroxymethyl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 835554
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(oc(cc1)CO)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C19H18N2O5/c1-24-15-6-2-3-7-16(15)26-19-13(5-4-10-20-19)11-21-18(23)17-9-8-14(12-22)25-17/h2-10,22H,11-12H2,1H3,(H,21,23)
• InChIKey: QBIGYAUMLSRGNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7042776
• LogD (pH = 7.4): 1.7043332
• Log P: 1.7043343
• 摩尔折射率: 94.5906 cm^3
• 极化性: 35.91273 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.01
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7