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

• ChemBase ID: 391993
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C24H27N3O4/c28-24(27(14-17-4-1-5-17)15-19-7-3-11-29-19)22-12-20(31-26-22)16-30-23-8-2-6-18-13-25-10-9-21(18)23/h2,6,8-10,12-13,17,19H,1,3-5,7,11,14-16H2
• InChIKey: YLDIKVMXATUNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclobutylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(cyclobutylmethyl)-5-[(isoquinolin-5-yloxy)methyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(cyclobutylmethyl)-5-[(5-isoquinolinyloxy)methyl]-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8820338
• LogD (pH = 7.4): 2.9234157
• Log P: 2.9239762
• Molar Refractivity: 116.0441 cm^3
• Polarizability: 45.5232 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.25
• LOG S: -4.61
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 8