2-cyclopropyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 395456
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(nc2c(o1)cc(C(=O)NCC(COc1cc(OC)ccc1)O)cc2)C1CC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2c(c1)oc(n2)C1CC1)O
• InChI: InChI=1S/C21H22N2O5/c1-26-16-3-2-4-17(10-16)27-12-15(24)11-22-20(25)14-7-8-18-19(9-14)28-21(23-18)13-5-6-13/h2-4,7-10,13,15,24H,5-6,11-12H2,1H3,(H,22,25)
• InChIKey: RQNSRMAFUUMVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1530828
• LogD (pH = 7.4): 2.153086
• Log P: 2.1530862
• Molar Refractivity: 101.516 cm^3
• Polarizability: 40.32031 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.67
• LOG S: -4.63
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7