7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 791825
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1OC)c1nc(C)cnc1C
• InChI: InChI=1S/C24H27N3O3/c1-16-13-25-17(2)23(26-16)19-11-20-15-27(9-10-30-24(20)22(12-19)29-4)14-18-7-5-6-8-21(18)28-3/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: CQPRTGURLUBBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-(2-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4204886
• LogD (pH = 7.4): 2.7303722
• Log P: 2.8550482
• Molar Refractivity: 116.2673 cm^3
• Polarizability: 46.495262 Å^3
• Polar Surface Area: 56.71 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: 3.78
• LOG S: -3.96
• Polar Surface Area: 56.71 Å^2
• Rotatable Bonds: 3