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

• ChemBase ID: 371478
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C26H30N2O4/c1-17-12-23(29-3)18(2)11-20(17)15-28-9-10-32-26-21(16-28)13-19(14-24(26)30-4)22-7-6-8-25(27-22)31-5/h6-8,11-14H,9-10,15-16H2,1-5H3
• InChIKey: JVURJAKDGQSBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-4-(4-methoxy-2,5-dimethylbenzyl)-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2801437
• LogD (pH = 7.4): 4.9184785
• Log P: 5.273609
• Molar Refractivity: 126.1003 cm^3
• Polarizability: 49.909912 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.39
• LOG S: -4.78
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 3