N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 693209
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H19N3O3/c1-22(12-16-14-9-5-6-10-17(14)24-21-16)19(23)15-11-18(25-20-15)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
• InChIKey: CAGLLBPMBDAPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-phenyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9756978
• LogD (pH = 7.4): 2.9756987
• Log P: 2.9756987
• Molar Refractivity: 94.0596 cm^3
• Polarizability: 35.85013 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -2.97
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 4