N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 437719
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H24N4O3/c1-21(7-9-25(2)14-21)13-23-20(26)17-11-28-19(24-17)12-27-18-5-3-4-15-10-22-8-6-16(15)18/h3-6,8,10-11H,7,9,12-14H2,1-2H3,(H,23,26)
• InChIKey: SSBQNVSLKVWYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7332063
• LogD (pH = 7.4): -3.099449E-4
• Log P: 1.363823
• Molar Refractivity: 104.9788 cm^3
• Polarizability: 41.55419 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.63
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6