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

• ChemBase ID: 702788
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: n1c(oc2c1ccc(C(=O)N1CCCCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H26N2O4/c1-27-19-10-7-16(13-21(19)28-2)14-22-24-18-9-8-17(15-20(18)29-22)23(26)25-11-5-3-4-6-12-25/h7-10,13,15H,3-6,11-12,14H2,1-2H3
• InChIKey: VJBALHYAXMWKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.554852
• LogD (pH = 7.4): 3.5548546
• Log P: 3.5548546
• Molar Refractivity: 110.4269 cm^3
• Polarizability: 43.36794 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -4.31
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3