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

• ChemBase ID: 728506
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H26N4O3/c1-25-10-4-5-16(12-25)13-26(2)22(27)19-14-29-21(24-19)15-28-20-7-3-6-17-11-23-9-8-18(17)20/h3,6-9,11,14,16H,4-5,10,12-13,15H2,1-2H3
• InChIKey: MITBPGNFRVHXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5784181
• LogD (pH = 7.4): 0.14385487
• Log P: 1.5397162
• Molar Refractivity: 110.1336 cm^3
• Polarizability: 43.395527 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.2
• LOG S: -3.56
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6