2-methyl-N-[3-(5-methyl-4-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide

• ChemBase ID: 370488
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: n1c(oc(c1CNC(=O)Cc1c([nH]c2c1cccc2)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C28H26N4O4/c1-16-23(22-9-4-5-10-24(22)30-16)14-26(33)29-15-25-18(3)36-28(32-25)19-7-6-8-20(13-19)31-27(34)21-11-12-35-17(21)2/h4-13,30H,14-15H2,1-3H3,(H,29,33)(H,31,34)
• InChIKey: NHCNMNNIEPKURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(5-methyl-4-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[3-(5-methyl-4-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• Synonyms: 2-methyl-N-{3-[5-methyl-4-({[(2-methyl-1H-indol-3-yl)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.808889
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7299058
• LogD (pH = 7.4): 3.7298944
• Log P: 3.7299104
• Molar Refractivity: 148.5684 cm^3
• Polarizability: 52.875874 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.16
• LOG S: -7.27
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 7