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

• ChemBase ID: 718812
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1c(oc(c1CNC(=O)CCc1c(onc1C)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(CCc1c(C)onc1C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C25H26N4O5/c1-14-20(16(3)34-29-14)8-9-23(30)26-13-22-17(4)33-25(28-22)18-6-5-7-19(12-18)27-24(31)21-10-11-32-15(21)2/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: JFLYHXFHPMWYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[3-(dimethyl-1,2-oxazol-4-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2-methylfuran-3-carboxamide
• Synonyms: N-{3-[4-({[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.812168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5715742
• LogD (pH = 7.4): 2.571616
• Log P: 2.5716326
• Molar Refractivity: 138.1164 cm^3
• Polarizability: 47.312134 Å^3
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.24
• LOG S: -6.25
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 8