N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 527375
• Molecular Formular: C24H25N3O7
• Molecular Mass: 467.4712
• Monoisotopic Mass: 467.16925016
• SMILES: n1c(oc(c1CNC(=O)C1=C(OCCO1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C24H25N3O7/c1-14-19(12-25-23(29)21-15(2)31-10-11-32-21)27-24(33-14)16-4-6-17(7-5-16)26-22(28)20-9-8-18(34-20)13-30-3/h4-9H,10-13H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: SMGLJOYOABHTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.952547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8871507
• LogD (pH = 7.4): 0.8870416
• Log P: 0.8871571
• Molar Refractivity: 135.728 cm^3
• Polarizability: 46.791332 Å^3
• Polar Surface Area: 125.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.13
• LOG S: -5.99
• Polar Surface Area: 125.06 Å^2
• Rotatable Bonds: 7