N-[2-(1H-indol-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 355306
• Molecular Formular: C24H20N4O3
• Molecular Mass: 412.4406
• Monoisotopic Mass: 412.15354052
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H20N4O3/c29-24(26-11-13-28-12-9-17-4-1-2-6-22(17)28)21-14-19(31-27-21)16-30-23-7-3-5-18-15-25-10-8-20(18)23/h1-10,12,14-15H,11,13,16H2,(H,26,29)
• InChIKey: SBXCEXGAMROPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.96
• LOG S: -6.55
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 116.4219 cm^3
• Polarizability: 46.3627 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.161567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1387815
• LogD (pH = 7.4): 3.180157
• Log P: 3.1807241