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

• ChemBase ID: 465287
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H26N4O3/c1-2-9-25-10-4-11-26(13-12-25)22(27)19-15-29-21(24-19)16-28-20-6-3-5-17-14-23-8-7-18(17)20/h3,5-8,14-15H,2,4,9-13,16H2,1H3
• InChIKey: KTFXOLHYEIOMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7761265
• LogD (pH = 7.4): 1.0351777
• Log P: 1.7971623
• Molar Refractivity: 110.1514 cm^3
• Polarizability: 43.395504 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.73
• LOG S: -2.7
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6