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

• ChemBase ID: 521854
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1cccc(n1)OC
• InChI: InChI=1S/C26H26N4O3/c1-31-23-14-19(22-9-6-10-24(28-22)32-2)13-20-16-30(11-12-33-26(20)23)17-21-15-27-29-25(21)18-7-4-3-5-8-18/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,27,29)
• InChIKey: BGJACYSZQUKABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8489106
• LogD (pH = 7.4): 4.441921
• Log P: 4.7416973
• Molar Refractivity: 128.0063 cm^3
• Polarizability: 51.651604 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.42
• LOG S: -4.6
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4