N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 690601
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: n1c(oc2c1cc(C(=O)NCC(COc1cc(OC)ccc1)O)cc2)C(C)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2c(c1)nc(o2)C(C)C)O
• InChI: InChI=1S/C21H24N2O5/c1-13(2)21-23-18-9-14(7-8-19(18)28-21)20(25)22-11-15(24)12-27-17-6-4-5-16(10-17)26-3/h4-10,13,15,24H,11-12H2,1-3H3,(H,22,25)
• InChIKey: IXNCCZKJHGRPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6168108
• LogD (pH = 7.4): 2.616812
• Log P: 2.616812
• Molar Refractivity: 103.3182 cm^3
• Polarizability: 41.044178 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: 3.15
• LOG S: -4.87
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 6