N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide

• ChemBase ID: 671176
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N(C(=O)C1OCCC1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)C1CCCO1)Cc1ccncc1)C
• InChI: InChI=1S/C22H28N2O3/c1-17(2)16-27-20-7-5-18(6-8-20)14-24(15-19-9-11-23-12-10-19)22(25)21-4-3-13-26-21/h5-12,17,21H,3-4,13-16H2,1-2H3
• InChIKey: JWRZCFWSBGBSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• Synonyms: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.864756
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0690017
• LogD (pH = 7.4): 3.1769822
• Log P: 3.1786017
• Molar Refractivity: 105.2747 cm^3
• Polarizability: 41.120712 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -3.07
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7