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

• ChemBase ID: 332212
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: n1c(oc(c1CNC(=O)CCc1nc2c([nH]1)cccc2)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O3/c1-16(2)13-25(33)28-19-8-6-7-18(14-19)26-31-22(17(3)34-26)15-27-24(32)12-11-23-29-20-9-4-5-10-21(20)30-23/h4-10,14,16H,11-13,15H2,1-3H3,(H,27,32)(H,28,33)(H,29,30)
• InChIKey: MNKDUFXOXNBQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[3-(1H-1,3-benzodiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[3-(4-{[3-(1H-1,3-benzodiazol-2-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-methylbutanamide
• Synonyms: N-{3-[4-({[3-(1H-benzimidazol-2-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81696
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0324667
• LogD (pH = 7.4): 3.262165
• Log P: 3.266167
• Molar Refractivity: 140.712 cm^3
• Polarizability: 51.234486 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.88
• LOG S: -6.8
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 8