4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 386789
• Molecular Formular: C29H26N2O2
• Molecular Mass: 434.52894
• Monoisotopic Mass: 434.19942808
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)Cc1c2cccc1)c1cccnc1
• InChI: InChI=1S/C29H26N2O2/c1-32-28-16-23(22-6-4-10-30-17-22)15-25-19-31(11-12-33-29(25)28)18-20-8-9-27-24(13-20)14-21-5-2-3-7-26(21)27/h2-10,13,15-17H,11-12,14,18-19H2,1H3
• InChIKey: XBFXYESFTMKMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709284
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.177444
• LogD (pH = 7.4): 4.9054623
• Log P: 5.3475747
• Molar Refractivity: 131.9654 cm^3
• Polarizability: 53.465645 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.83
• LOG S: -5.75
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3