1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase ID: 506325
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H26N2O4/c1-15(25)17-7-4-8-19(11-17)27-14-20-12-21(23-28-20)22(26)24-10-9-16-5-2-3-6-18(16)13-24/h4,7-8,11-12,16,18H,2-3,5-6,9-10,13-14H2,1H3/t16-,18-/m0/s1
• InChIKey: JROHDEYSQHRBCS-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({3-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• Synonyms: 1-[3-({3-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-5-isoxazolyl}methoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.950697
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.993854
• LogD (pH = 7.4): 2.993854
• Log P: 2.993854
• Molar Refractivity: 105.9179 cm^3
• Polarizability: 40.135498 Å^3
• Polar Surface Area: 72.64 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: 3.16
• LOG S: -4.57
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 5