1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-phenyl-1,4-diazepane

• ChemBase ID: 673425
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-21(18-9-10-20-17(16-18)6-4-15-25-20)23-12-5-11-22(13-14-23)19-7-2-1-3-8-19/h1-3,7-10,16H,4-6,11-15H2
• InChIKey: PNZYOYXXSOQQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-phenyl-1,4-diazepane
• Synonyms: 1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3128147
• LogD (pH = 7.4): 3.3950675
• Log P: 3.3962238
• Molar Refractivity: 100.7176 cm^3
• Polarizability: 37.768444 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.34
• LOG S: -4.51
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2