N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 753555
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)cocc1
• Canonical SMILES: O=C(c1ccoc1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N2O3/c1-13-5-3-6-14(2)17(13)24-19-15(7-4-9-20-19)11-21-18(22)16-8-10-23-12-16/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: WNOXDGYNVXGVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.884404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.816131
• LogD (pH = 7.4): 3.816195
• Log P: 3.816196
• 摩尔折射率: 91.6389 cm^3
• 极化性: 34.425472 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.6
• LOG S: -4.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5