7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 860941
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCCC)CCc2cc1)NCCC(O)C
• Canonical SMILES: CCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C17H27N3O4S/c1-3-8-18-17(22)20-10-7-14-4-5-16(11-15(14)12-20)25(23,24)19-9-6-13(2)21/h4-5,11,13,19,21H,3,6-10,12H2,1-2H3,(H,18,22)
• InChIKey: WVBYOCQHAMPZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-[(3-hydroxybutyl)sulfamoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-{[(3-hydroxybutyl)amino]sulfonyl}-N-propyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5670165
• LogD (pH = 7.4): 0.5662851
• Log P: 0.5670259
• Molar Refractivity: 97.6586 cm^3
• Polarizability: 38.131367 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -3.12
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 6