1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]-4-phenylazepane

• ChemBase ID: 415565
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)c1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O2/c1-2-5-16(6-3-1)17-7-4-11-26(12-10-17)22-24-19(14-23-25-22)18-8-9-20-21(13-18)28-15-27-20/h1-3,5-6,8-9,13-14,17H,4,7,10-12,15H2
• InChIKey: OBEPPIBXOCYZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]-4-phenylazepane
• IUPAC Traditional name: 1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]-4-phenylazepane
• Synonyms: 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]-4-phenylazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2287602
• LogD (pH = 7.4): 4.2288613
• Log P: 4.2288623
• Molar Refractivity: 108.8779 cm^3
• Polarizability: 42.054783 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.77
• LOG S: -4.97
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3