4-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 491717
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H27N3O5/c1-16(2)10-25-11-19(29-14-18-5-3-4-8-24-18)12-26(13-22(25)27)23(28)17-6-7-20-21(9-17)31-15-30-20/h3-9,16,19H,10-15H2,1-2H3
• InChIKey: WDNFVWWMZFFDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(2H-1,3-benzodioxole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(1,3-benzodioxol-5-ylcarbonyl)-1-isobutyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.4334
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.678568
• LogD (pH = 7.4): 1.6866034
• Log P: 1.6867069
• Molar Refractivity: 112.8193 cm^3
• Polarizability: 43.943333 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -1.66
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 5