4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 419007
• Molecular Formular: C30H33FN2O3
• Molecular Mass: 488.5930232
• Monoisotopic Mass: 488.24752115
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C30H33FN2O3/c1-35-21-23-4-3-13-32(19-23)18-22-7-12-29-27(16-22)20-33(14-15-36-29)30(34)26-6-2-5-25(17-26)24-8-10-28(31)11-9-24/h2,5-12,16-17,23H,3-4,13-15,18-21H2,1H3
• InChIKey: AZZUPCMMKFANAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)benzoyl]-7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(4'-fluoro-3-biphenylyl)carbonyl]-7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.707993
• LogD (pH = 7.4): 3.3410606
• Log P: 4.8611827
• Molar Refractivity: 141.1266 cm^3
• Polarizability: 55.038536 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.98
• LOG S: -5.82
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5