1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 576422
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)CN(Cc2cc3c(c(c2)OC)OCO3)CC(C1)O)C1CCCCC1
• Canonical SMILES: COc1cc(CN2CC(O)CN(C(=O)C2)C2CCCCC2)cc2c1OCO2
• InChI: InChI=1S/C20H28N2O5/c1-25-17-7-14(8-18-20(17)27-13-26-18)9-21-10-16(23)11-22(19(24)12-21)15-5-3-2-4-6-15/h7-8,15-16,23H,2-6,9-13H2,1H3
• InChIKey: LSSIJDNSKQCOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-hydroxy-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495263
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8518842
• LogD (pH = 7.4): 1.477751
• Log P: 1.4960083
• Molar Refractivity: 99.5387 cm^3
• Polarizability: 39.33785 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -1.57
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 3