N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase ID: 364745
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N(C(=O)C1OCCC1)(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C23H28N2O4/c1-27-20-10-7-17(15-22(20)29-14-11-18-5-2-3-12-24-18)16-25(19-8-9-19)23(26)21-6-4-13-28-21/h2-3,5,7,10,12,15,19,21H,4,6,8-9,11,13-14,16H2,1H3
• InChIKey: NKGSQPWQMJTSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• Synonyms: N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.24
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 2.29

JChem

• Molar Refractivity: 109.3821 cm^3
• Polarizability: 42.842693 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 19.877384
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3727288
• LogD (pH = 7.4): 2.557667
• Log P: 2.5606763