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

• ChemBase ID: 762255
• Molecular Formular: C18H15N5O3S
• Molecular Mass: 381.4084
• Monoisotopic Mass: 381.08956037
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C18H15N5O3S/c19-18-22-12(10-27-18)7-21-17(24)14-8-26-16(23-14)9-25-15-3-1-2-11-6-20-5-4-13(11)15/h1-6,8,10H,7,9H2,(H2,19,22)(H,21,24)
• InChIKey: LHGPGZBMLFDDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025978
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.034358
• LogD (pH = 7.4): 1.1061659
• Log P: 1.1071384
• Molar Refractivity: 98.5391 cm^3
• Polarizability: 38.248188 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -3.33
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 6