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

• ChemBase ID: 377916
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(C(=O)N2CC(N(C[C@@H]2C)C)(C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: C[C@H]1CN(C)C(CN1C(=O)c1coc(n1)COc1cccc2c1ccnc2)(C)C
• InChI: InChI=1S/C22H26N4O3/c1-15-11-25(4)22(2,3)14-26(15)21(27)18-12-29-20(24-18)13-28-19-7-5-6-16-10-23-9-8-17(16)19/h5-10,12,15H,11,13-14H2,1-4H3/t15-/m0/s1
• InChIKey: QTSWPZMBDMZLAL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.078719154
• LogD (pH = 7.4): 1.6921003
• Log P: 1.9715989
• Molar Refractivity: 109.4892 cm^3
• Polarizability: 43.395477 Å^3
• Polar Surface Area: 71.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.81
• LOG S: -2.77
• Polar Surface Area: 71.7 Å^2