2-[(3,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 407453
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: n1c(oc2c1ccc(C(=O)N(C(C)C)CCOC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C23H28N2O5/c1-15(2)25(10-11-27-3)23(26)17-7-8-18-20(14-17)30-22(24-18)13-16-6-9-19(28-4)21(12-16)29-5/h6-9,12,14-15H,10-11,13H2,1-5H3
• InChIKey: OGOHYSYPXIBBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-isopropyl-N-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-isopropyl-N-(2-methoxyethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9863248
• LogD (pH = 7.4): 2.9863274
• Log P: 2.9863274
• Molar Refractivity: 113.8948 cm^3
• Polarizability: 44.7915 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -3.58
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5