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

• ChemBase ID: 656406
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: N1(C(=O)CCN(C2Cc3c(CC2)cccc3)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CCN(CCN1Cc1cc2OCOc2cc1Cl)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN2O3/c24-20-13-22-21(28-15-29-22)12-18(20)14-26-10-9-25(8-7-23(26)27)19-6-5-16-3-1-2-4-17(16)11-19/h1-4,12-13,19H,5-11,14-15H2
• InChIKey: DQLYCLRTDREEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0544109
• LogD (pH = 7.4): 2.814186
• Log P: 3.8831599
• Molar Refractivity: 112.5514 cm^3
• Polarizability: 43.79281 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: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -1.89
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3