5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

• ChemBase ID: 631725
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H21N3O4/c1-13-9-23(10-14(2)27-13)20(24)17-11-26-19(22-17)12-25-18-5-3-4-15-8-21-7-6-16(15)18/h3-8,11,13-14H,9-10,12H2,1-2H3/t13-,14+
• InChIKey: QHSWKIOHUOQPJX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• Synonyms: 5-[(4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5837548
• LogD (pH = 7.4): 1.6248459
• Log P: 1.6254022
• Molar Refractivity: 97.8754 cm^3
• Polarizability: 38.886692 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.18
• LOG S: -3.04
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4