N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 364074
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1noc(c1)COc1cccc2c1ccnc2)(CC=C)O
• InChI: InChI=1S/C22H23N3O4/c1-3-9-22(27,10-4-2)15-24-21(26)19-12-17(29-25-19)14-28-20-7-5-6-16-13-23-11-8-18(16)20/h3-8,11-13,27H,1-2,9-10,14-15H2,(H,24,26)
• InChIKey: WMVSSTJEABOHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.142832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3478785
• LogD (pH = 7.4): 2.3892536
• Log P: 2.389821
• Molar Refractivity: 110.0372 cm^3
• Polarizability: 42.738968 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.68
• LOG S: -4.95
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 10