9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(1-phenylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 329587
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1)C1(c2ccccc2)CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1(CCCCC1)c1ccccc1)c1ccc(nn1)OC
• InChI: InChI=1S/C28H31N3O4/c1-33-24-18-20(23-11-12-25(34-2)30-29-23)17-21-19-31(15-16-35-26(21)24)27(32)28(13-7-4-8-14-28)22-9-5-3-6-10-22/h3,5-6,9-12,17-18H,4,7-8,13-16,19H2,1-2H3
• InChIKey: WMVPFNCOFGTPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(1-phenylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(6-methoxypyridazin-3-yl)-4-(1-phenylcyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(6-methoxy-3-pyridazinyl)-4-[(1-phenylcyclohexyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.730399
• LogD (pH = 7.4): 4.7304096
• Log P: 4.7304096
• Molar Refractivity: 134.8748 cm^3
• Polarizability: 52.96741 Å^3
• Polar Surface Area: 73.78 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: 4.4
• LOG S: -5.32
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 3