N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 341417
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: n1c(oc2c1cc(C(=O)NCCc1c(c(OC)ccc1)OC)cc2)CCc1ccccc1
• Canonical SMILES: COc1c(CCNC(=O)c2ccc3c(c2)nc(o3)CCc2ccccc2)cccc1OC
• InChI: InChI=1S/C26H26N2O4/c1-30-23-10-6-9-19(25(23)31-2)15-16-27-26(29)20-12-13-22-21(17-20)28-24(32-22)14-11-18-7-4-3-5-8-18/h3-10,12-13,17H,11,14-16H2,1-2H3,(H,27,29)
• InChIKey: DWSWTXOGRKOGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.493945
• LogD (pH = 7.4): 4.4939466
• Log P: 4.4939466
• Molar Refractivity: 122.7558 cm^3
• Polarizability: 48.0978 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -6.75
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 7