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

• ChemBase ID: 617734
• Molecular Formular: C20H31N3O4S
• Molecular Mass: 409.54284
• Monoisotopic Mass: 409.20352749
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC3CCCCC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)NC1CCCCC1)O
• InChI: InChI=1S/C20H31N3O4S/c1-15(24)9-11-21-28(26,27)19-8-7-16-10-12-23(14-17(16)13-19)20(25)22-18-5-3-2-4-6-18/h7-8,13,15,18,21,24H,2-6,9-12,14H2,1H3,(H,22,25)
• InChIKey: QERVUFRNODRABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4869566
• LogD (pH = 7.4): 1.4862252
• Log P: 1.4869661
• Molar Refractivity: 109.4002 cm^3
• Polarizability: 42.91539 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: 2.44
• LOG S: -4.27
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5