N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide

• ChemBase ID: 569274
• Molecular Formular: C20H23N3O3S2
• Molecular Mass: 417.54492
• Monoisotopic Mass: 417.11808361
• SMILES: N1(C(=O)CSc2nc(cs2)C)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C20H23N3O3S2/c1-13-11-27-20(21-13)28-12-18(24)23-7-6-14-4-5-16(9-15(14)10-23)22-19(25)17-3-2-8-26-17/h4-5,9,11,17H,2-3,6-8,10,12H2,1H3,(H,22,25)
• InChIKey: SQNZQDORAXPULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
• Synonyms: N-(2-{2-[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-1,2,3,4-tetrahydro-7-isoquinolinyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.328599
• LogD (pH = 7.4): 2.328637
• Log P: 2.328639
• Molar Refractivity: 112.4628 cm^3
• Polarizability: 42.62397 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -5.07
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5