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

• ChemBase ID: 520633
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: n1c(oc2c1ccc(C(=O)NCCOC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22N2O5/c1-24-9-8-21-20(23)14-5-6-15-17(12-14)27-19(22-15)11-13-4-7-16(25-2)18(10-13)26-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: ZIHWPBJITUMWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9892657
• LogD (pH = 7.4): 1.9892682
• Log P: 1.9892683
• Molar Refractivity: 99.8307 cm^3
• Polarizability: 39.273632 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.25
• LOG S: -4.1
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5