N-[3-methoxy-4-(3-methylbutanamido)phenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 860695
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O4/c1-11(2)8-18(23)21-14-7-6-13(9-16(14)25-5)20-19(24)17-10-15(12(3)4)22-26-17/h6-7,9-12H,8H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: XNOIQPPERQQKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isopropyl-N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2367241
• LogD (pH = 7.4): 3.2361126
• Log P: 3.2367322
• Molar Refractivity: 101.8066 cm^3
• Polarizability: 37.33037 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -3.96
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7