1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane

• ChemBase ID: 684453
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: N1CCCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-6-17(7-3-1)8-4-9-19-24-21(27-25-19)18-10-11-20(23-16-18)26-14-5-12-22-13-15-26/h1-3,6-7,10-11,16,22H,4-5,8-9,12-15H2
• InChIKey: AAMTVBOANVMUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8008345
• LogD (pH = 7.4): 1.9541534
• Log P: 4.0910287
• Molar Refractivity: 118.53 cm^3
• Polarizability: 40.929478 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -4.04
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6