2-[(3,4-dimethoxyphenyl)methyl]-6-(1,2-oxazinane-2-carbonyl)-1,3-benzoxazole

• ChemBase ID: 865454
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: n1c(oc2c1ccc(C(=O)N1OCCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCCO1
• InChI: InChI=1S/C21H22N2O5/c1-25-17-8-5-14(11-19(17)26-2)12-20-22-16-7-6-15(13-18(16)28-20)21(24)23-9-3-4-10-27-23/h5-8,11,13H,3-4,9-10,12H2,1-2H3
• InChIKey: QBKLNWIETPQAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-6-(1,2-oxazinane-2-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-6-(1,2-oxazinane-2-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(3,4-dimethoxybenzyl)-6-(1,2-oxazinan-2-ylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8168182
• LogD (pH = 7.4): 2.8168201
• Log P: 2.8168201
• Molar Refractivity: 102.5751 cm^3
• Polarizability: 40.386917 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.28
• LOG S: -3.44
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 3