3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide

• ChemBase ID: 830073
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(nnc(o1)CCC(=O)NCc1cc2c(nccc2)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nnc(o1)CCC(=O)NCc1ccc2c(c1)cccn2)c1ccccc1
• InChI: InChI=1S/C23H22N4O3/c1-29-22(17-6-3-2-4-7-17)23-27-26-21(30-23)12-11-20(28)25-15-16-9-10-19-18(14-16)8-5-13-24-19/h2-10,13-14,22H,11-12,15H2,1H3,(H,25,28)
• InChIKey: GUWVTKFUYHRQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide
• IUPAC Traditional name: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(quinolin-6-ylmethyl)propanamide
• Synonyms: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(6-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0505044
• LogD (pH = 7.4): 2.0863678
• Log P: 2.0868468
• Molar Refractivity: 112.8224 cm^3
• Polarizability: 44.170147 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -5.19
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7