N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide

• ChemBase ID: 665665
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)CCOC)c2)N(C)C
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)23(20,21)18-8-6-12-4-5-14(10-13(12)11-18)16-15(19)7-9-22-3/h4-5,10H,6-9,11H2,1-3H3,(H,16,19)
• InChIKey: NBEXUAOTHULJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methoxypropanamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.031637788
• LogD (pH = 7.4): -0.031636592
• Log P: -0.03163647
• Molar Refractivity: 90.3664 cm^3
• Polarizability: 34.93846 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.78
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3