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

• ChemBase ID: 820272
• Molecular Formular: C26H29N3O5
• Molecular Mass: 463.52556
• Monoisotopic Mass: 463.21072104
• SMILES: n1c(oc(c1CNC(=O)CCc1cc2c(OCO2)cc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C26H29N3O5/c1-16(2)11-25(31)28-20-6-4-5-19(13-20)26-29-21(17(3)34-26)14-27-24(30)10-8-18-7-9-22-23(12-18)33-15-32-22/h4-7,9,12-13,16H,8,10-11,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: SCJPZSNTEHIWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7375271
• LogD (pH = 7.4): 3.7375314
• Log P: 3.7375317
• Molar Refractivity: 138.143 cm^3
• Polarizability: 49.389675 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.25
• LOG S: -6.13
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 8