3-hydroxy-S-(2-propanoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamido

• ChemBase ID: 729342
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC)CCc2cc1)NCCC(O)C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C16H24N2O4S/c1-3-16(20)18-9-7-13-4-5-15(10-14(13)11-18)23(21,22)17-8-6-12(2)19/h4-5,10,12,17,19H,3,6-9,11H2,1-2H3
• InChIKey: FDNDKPQIQZPAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-(2-propanoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-propionyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49809146
• LogD (pH = 7.4): 0.49736017
• Log P: 0.49810085
• Molar Refractivity: 89.4395 cm^3
• Polarizability: 35.146202 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.4
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5