5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline

• ChemBase ID: 690447
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O3/c1-2-15-11-24(9-8-22-15)20(25)17-12-27-19(23-17)13-26-18-5-3-4-14-10-21-7-6-16(14)18/h3-7,10,12,15,22H,2,8-9,11,13H2,1H3
• InChIKey: KXMHDEHFORKZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• IUPAC Traditional name: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• Synonyms: 5-({4-[(3-ethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0875812
• LogD (pH = 7.4): 0.68751854
• Log P: 1.4139216
• Molar Refractivity: 99.6615 cm^3
• Polarizability: 39.713047 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -3.03
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5