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

• ChemBase ID: 379172
• Molecular Formular: C24H20ClN3O3
• Molecular Mass: 433.8869
• Monoisotopic Mass: 433.1193192
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C24H20ClN3O3/c25-21-6-2-1-5-19(21)17-9-11-28(14-17)24(29)22-12-18(31-27-22)15-30-23-7-3-4-16-13-26-10-8-20(16)23/h1-8,10,12-13,17H,9,11,14-15H2
• InChIKey: KBCZVHFXKUDZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• Synonyms: 5-[(3-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7469177
• LogD (pH = 7.4): 3.7882998
• Log P: 3.7888603
• Molar Refractivity: 118.1588 cm^3
• Polarizability: 45.966934 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -6.21
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5