9-methoxy-7-(6-methoxypyridazin-3-yl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 384970
• Molecular Formular: C25H23N5O4
• Molecular Mass: 457.48122
• Monoisotopic Mass: 457.17500424
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2nnc(cc2)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccc(cc1)n1cccn1)c1ccc(nn1)OC
• InChI: InChI=1S/C25H23N5O4/c1-32-22-15-18(21-8-9-23(33-2)28-27-21)14-19-16-29(12-13-34-24(19)22)25(31)17-4-6-20(7-5-17)30-11-3-10-26-30/h3-11,14-15H,12-13,16H2,1-2H3
• InChIKey: CQPVDOAIKSZAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8670146
• LogD (pH = 7.4): 2.8670812
• Log P: 2.8670819
• Molar Refractivity: 128.1088 cm^3
• Polarizability: 49.50399 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.4
• LOG S: -5.32
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 3