2-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 830577
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c23-20(14-16-7-8-18-19(13-16)25-15-24-18)22-10-4-9-21(11-12-22)17-5-2-1-3-6-17/h1-3,5-8,13H,4,9-12,14-15H2
• InChIKey: ZQBPNMDWHSLQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-4-phenyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.589266
• LogD (pH = 7.4): 2.6716778
• Log P: 2.6728365
• Molar Refractivity: 96.1621 cm^3
• Polarizability: 36.89375 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.19
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3