4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 387560
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H21NO4/c26-24(18-10-11-21-22(14-18)28-13-12-27-21)25-15-19-8-4-5-9-20(19)29-23(16-25)17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2
• InChIKey: MECLDTUGQFTZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9638877
• LogD (pH = 7.4): 3.963888
• Log P: 3.963888
• Molar Refractivity: 109.2768 cm^3
• Polarizability: 42.117336 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -5.23
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2