N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase ID: 677095
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(c(CNC(=O)C2OCCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CCCO1
• InChI: InChI=1S/C18H20N2O4/c1-22-14-7-2-3-8-15(14)24-18-13(6-4-10-19-18)12-20-17(21)16-9-5-11-23-16/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,20,21)
• InChIKey: BBZWNFGBVANEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}oxolane-2-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0808375
• LogD (pH = 7.4): 2.0808928
• Log P: 2.080894
• Molar Refractivity: 88.5755 cm^3
• Polarizability: 34.510204 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.98
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5