(3aR,7aS)-2-(1-benzoxepine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 535002
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H19NO2/c21-19(20-12-16-6-1-2-7-17(16)13-20)15-9-10-22-18-8-4-3-5-14(18)11-15/h1-5,8-11,16-17H,6-7,12-13H2/t16-,17+
• InChIKey: BZZUBGKGJQJFLL-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(1-benzoxepine-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(1-benzoxepine-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(1-benzoxepin-4-ylcarbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7520523
• LogD (pH = 7.4): 2.752054
• Log P: 2.752054
• Molar Refractivity: 88.8579 cm^3
• Polarizability: 33.319675 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -3.81
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1