methyl 1-oxo-2-(1,3-thiazol-5-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 705252
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)Cc1scnc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1cncs1
• InChI: InChI=1S/C15H12N2O3S/c1-20-15(19)11-3-2-10-4-5-17(14(18)13(10)6-11)8-12-7-16-9-21-12/h2-7,9H,8H2,1H3
• InChIKey: WOOMXWGAWPTDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-2-(1,3-thiazol-5-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2-(1,3-thiazol-5-ylmethyl)isoquinoline-7-carboxylate
• Synonyms: methyl 1-oxo-2-(1,3-thiazol-5-ylmethyl)-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0670176
• LogD (pH = 7.4): 2.0670872
• Log P: 2.0670881
• Molar Refractivity: 79.9629 cm^3
• Polarizability: 29.624819 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.94
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4