N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 654583
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: N1(C(=O)Nc2cc(NS(=O)(=O)C)ccc2)C(c2c(CC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-18-12-17(26-2)8-7-14(18)9-10-22(13)19(23)20-15-5-4-6-16(11-15)21-27(3,24)25/h4-8,11-13,21H,9-10H2,1-3H3,(H,20,23)
• InChIKey: OAXCIMYWVCEQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(3-methanesulfonamidophenyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-methoxy-1-methyl-N-{3-[(methylsulfonyl)amino]phenyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7211272
• LogD (pH = 7.4): 1.7179937
• Log P: 1.7211673
• Molar Refractivity: 104.8785 cm^3
• Polarizability: 40.41468 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.16
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3