N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 837478
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-11-14-5-7-17(26-14)18(24)23-10-12-3-2-8-22-19(12)27-13-4-6-15(20)16(21)9-13/h2-9H,10-11H2,1H3,(H,23,24)
• InChIKey: VVAHJVWVTHDHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.790471
• LogD (pH = 7.4): 2.790535
• Log P: 2.790536
• 摩尔折射率: 93.3114 cm^3
• 极化性: 34.751637 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.35
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6