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

• ChemBase ID: 476092
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(C)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC(C)C)O
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)19-17(22)20-9-7-14-4-5-16(10-15(14)11-20)25(23,24)18-8-6-13(3)21/h4-5,10,12-13,18,21H,6-9,11H2,1-3H3,(H,19,22)
• InChIKey: ZBILJFJMJOFVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46106914
• LogD (pH = 7.4): 0.46033773
• Log P: 0.46107852
• Molar Refractivity: 97.5534 cm^3
• Polarizability: 38.131367 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5