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

• ChemBase ID: 524774
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: n1c(oc2c1ccc(C(=O)NC(COC)CC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCC(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H26N2O5/c1-5-16(13-26-2)23-22(25)15-7-8-17-19(12-15)29-21(24-17)11-14-6-9-18(27-3)20(10-14)28-4/h6-10,12,16H,5,11,13H2,1-4H3,(H,23,25)
• InChIKey: OSCHCJSOMWNFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.523005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.928363
• LogD (pH = 7.4): 2.9283657
• Log P: 2.9283657
• Molar Refractivity: 108.7735 cm^3
• Polarizability: 42.95172 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -4.38
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5