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

• ChemBase ID: 411831
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H25N3O3/c27-23(26-11-9-16-4-1-2-5-18(16)13-26)20-14-29-22(25-20)15-28-21-7-3-6-17-12-24-10-8-19(17)21/h3,6-8,10,12,14,16,18H,1-2,4-5,9,11,13,15H2/t16-,18-/m0/s1
• InChIKey: VZJPSYXHFQVRPR-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8968747
• LogD (pH = 7.4): 2.9379659
• Log P: 2.938522
• Molar Refractivity: 108.5253 cm^3
• Polarizability: 42.98146 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -4.58
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4