4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 634176
• Molecular Formular: C25H30ClN3O5
• Molecular Mass: 487.9758
• Monoisotopic Mass: 487.18739876
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)OCO3)Cl)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccncc1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H30ClN3O5/c26-22-10-24-23(33-17-34-24)9-20(22)12-28-13-21(32-16-19-1-5-27-6-2-19)14-29(25(30)15-28)11-18-3-7-31-8-4-18/h1-2,5-6,9-10,18,21H,3-4,7-8,11-17H2
• InChIKey: ZJHXHBUTGUBCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5607914
• LogD (pH = 7.4): 2.0214915
• Log P: 2.0301678
• Molar Refractivity: 127.3665 cm^3
• Polarizability: 49.998764 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.34
• LOG S: -0.47
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 7