N-[2-(4-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase ID: 822284
• Molecular Formular: C26H27N3O6
• Molecular Mass: 477.50908
• Monoisotopic Mass: 477.1899856
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1cc2c(OCO2)cc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C26H27N3O6/c1-16-20(14-27-24(30)11-9-17-8-10-21-23(13-17)34-15-33-21)29-26(35-16)18-5-2-3-6-19(18)28-25(31)22-7-4-12-32-22/h2-3,5-6,8,10,13,22H,4,7,9,11-12,14-15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: ZJWDZDJEMBXLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(4-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• Synonyms: N-{2-[4-({[3-(1,3-benzodioxol-5-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.01
• LOG S: -5.0
• Polar Surface Area: 111.92 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7

JChem

• LogD (pH = 5.5): 2.7490368
• LogD (pH = 7.4): 2.7490218
• Log P: 2.7490401
• Molar Refractivity: 138.1062 cm^3
• Polarizability: 49.381954 Å^3
• Polar Surface Area: 111.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.747531
• H Acceptors: 6
• H Donor: 2