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

• ChemBase ID: 795234
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCC1COCCO1
• InChI: InChI=1S/C19H19N3O5/c23-19(21-9-14-10-24-6-7-25-14)16-11-27-18(22-16)12-26-17-3-1-2-13-8-20-5-4-15(13)17/h1-5,8,11,14H,6-7,9-10,12H2,(H,21,23)
• InChIKey: CXSBCWZWQBVAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183499
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5397201
• LogD (pH = 7.4): 0.580805
• Log P: 0.5813676
• Molar Refractivity: 94.8548 cm^3
• Polarizability: 37.763256 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.49
• LOG S: -2.79
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 6