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

• ChemBase ID: 496247
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: n1c(oc2c1ccc(C(=O)N1CCCCCCC1)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H28N2O4/c1-28-20-11-8-17(14-22(20)29-2)15-23-25-19-10-9-18(16-21(19)30-23)24(27)26-12-6-4-3-5-7-13-26/h8-11,14,16H,3-7,12-13,15H2,1-2H3
• InChIKey: ZFYBBUSKCIFCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9994206
• LogD (pH = 7.4): 3.9994233
• Log P: 3.9994233
• Molar Refractivity: 115.0279 cm^3
• Polarizability: 45.209747 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: 4.21
• LOG S: -4.39
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3