N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 530954
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c(CNC(=O)C2CC=CCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C20H22N2O3/c1-24-17-11-5-6-12-18(17)25-20-16(10-7-13-21-20)14-22-19(23)15-8-3-2-4-9-15/h2-3,5-7,10-13,15H,4,8-9,14H2,1H3,(H,22,23)
• InChIKey: NPYHCBGATHLKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.961649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3887856
• LogD (pH = 7.4): 3.3888416
• Log P: 3.3888423
• Molar Refractivity: 97.1546 cm^3
• Polarizability: 37.244926 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5