3-(2-methoxyphenyl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 412896
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C28H32N2O4/c1-32-27-9-3-2-7-24(27)12-15-28(31)30(20-23-6-4-16-29-18-23)19-22-10-13-25(14-11-22)34-21-26-8-5-17-33-26/h2-4,6-7,9-11,13-14,16,18,26H,5,8,12,15,17,19-21H2,1H3
• InChIKey: FCBKJUQFZWQNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9582303
• LogD (pH = 7.4): 4.0294833
• Log P: 4.030493
• Molar Refractivity: 131.8316 cm^3
• Polarizability: 51.392365 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -4.79