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

• ChemBase ID: 777505
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-20-11-13-26(14-12-22-20)19-10-9-17(15-23-19)21-24-18(25-28-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H,22,27)
• InChIKey: PCWJMPAHEKFTBZ-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-diazepan-5-one
• IUPAC Traditional name: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-5-one
• Synonyms: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5021636
• LogD (pH = 7.4): 3.5825624
• Log P: 3.5836954
• Molar Refractivity: 118.4431 cm^3
• Polarizability: 40.610283 Å^3
• Polar Surface Area: 84.15 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: 2.23
• LOG S: -4.46
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6