N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 460474
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1cccc2c1ccnc2)CO
• InChI: InChI=1S/C19H21N3O4S/c1-27-8-6-14(11-23)21-19(24)17-9-15(26-22-17)12-25-18-4-2-3-13-10-20-7-5-16(13)18/h2-5,7,9-10,14,23H,6,8,11-12H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: HRDGVSPWUBPZID-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.392524
• LogD (pH = 7.4): 1.433901
• Log P: 1.4344666
• Molar Refractivity: 104.1495 cm^3
• Polarizability: 40.768425 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -4.63
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 8