N,2,8-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase ID: 320922
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(noc1CN(C(=O)c1c2c(nc(c1)C)c(ccc2)C)C)c1ccncc1
• Canonical SMILES: Cc1cc(C(=O)N(Cc2onc(n2)c2ccncc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H19N5O2/c1-13-5-4-6-16-17(11-14(2)23-19(13)16)21(27)26(3)12-18-24-20(25-28-18)15-7-9-22-10-8-15/h4-11H,12H2,1-3H3
• InChIKey: IKAURRLOGHFQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,8-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC Traditional name: N,2,8-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• Synonyms: N,2,8-trimethyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9066856
• LogD (pH = 7.4): 2.9109778
• Log P: 2.9110327
• Molar Refractivity: 116.2937 cm^3
• Polarizability: 41.074577 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.12
• LOG S: -3.74
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4