2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 460541
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cc(c(c(c1)OC)OC)OC)c2)CCOC
• Canonical SMILES: COCCc1oc2c(n1)ccc(c2)C(=O)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O6/c1-25-8-7-19-23-15-6-5-14(11-16(15)29-19)21(24)22-12-13-9-17(26-2)20(28-4)18(10-13)27-3/h5-6,9-11H,7-8,12H2,1-4H3,(H,22,24)
• InChIKey: HEDGCKGQODOHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(2-methoxyethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(2-methoxyethyl)-N-(3,4,5-trimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4213
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8315941
• LogD (pH = 7.4): 1.831597
• Log P: 1.831597
• Molar Refractivity: 106.2939 cm^3
• Polarizability: 41.807396 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.5
• LOG S: -4.35
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 5