N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 595711
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1onc(c1)C)C)c2
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H23N3O3/c1-16-13-19(29-25-16)15-26(2)23(27)18-11-12-21-20(14-18)24-22(28-21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15H2,1-2H3
• InChIKey: XRLYKJHVSBXPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6047838
• LogD (pH = 7.4): 3.6047895
• Log P: 3.6047895
• Molar Refractivity: 110.4831 cm^3
• Polarizability: 42.64033 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -5.56
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 7