4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one

• ChemBase ID: 384472
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1(C(=O)CCN(CC1)CCCc1ccccc1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCN(CCN1Cc1cc2OCOc2cc1Cl)CCCc1ccccc1
• InChI: InChI=1S/C22H25ClN2O3/c23-19-14-21-20(27-16-28-21)13-18(19)15-25-12-11-24(10-8-22(25)26)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2
• InChIKey: QWDNKDXCUHUMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
• Synonyms: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1570865
• LogD (pH = 7.4): 2.9311755
• Log P: 3.7835042
• Molar Refractivity: 109.5716 cm^3
• Polarizability: 42.756744 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: 4.44
• LOG S: -2.2
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6