3-hydroxy-S-[2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase ID: 850034
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3nocc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1nocc1)O
• InChI: InChI=1S/C17H21N3O5S/c1-12(21)4-7-18-26(23,24)15-3-2-13-5-8-20(11-14(13)10-15)17(22)16-6-9-25-19-16/h2-3,6,9-10,12,18,21H,4-5,7-8,11H2,1H3
• InChIKey: KSVDYVXIKDXJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-(isoxazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -2.32

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.11509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40212584
• LogD (pH = 7.4): 0.4013945
• Log P: 0.40213516
• Molar Refractivity: 96.5531 cm^3
• Polarizability: 36.915527 Å^3
• Polar Surface Area: 112.74 Å^2