5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole

• ChemBase ID: 317003
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)cc2c(non2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-21(18-9-10-19-20(16-18)23-27-22-19)25-13-5-12-24(14-15-25)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,16H,4-5,8,11-15H2
• InChIKey: RRXLPKNTMQJHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23627971
• LogD (pH = 7.4): 2.0056825
• Log P: 2.9860432
• Molar Refractivity: 105.8907 cm^3
• Polarizability: 40.85714 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.16
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5