N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 836688
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(c(CNC(=O)c2occc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccco1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H16N2O3/c1-13-6-2-3-8-15(13)23-18-14(7-4-10-19-18)12-20-17(21)16-9-5-11-22-16/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: FRMAGXOGVAOBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2227104
• LogD (pH = 7.4): 3.2227747
• Log P: 3.2227757
• 摩尔折射率: 86.4752 cm^3
• 极化性: 32.664925 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: 3.1
• LOG S: -4.45
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5