7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 848080
• Molecular Formular: C19H21FN2O3S
• Molecular Mass: 376.4450432
• Monoisotopic Mass: 376.12569176
• SMILES: N1(C(=O)Nc2cc(S(=O)(=O)C)ccc2C)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H21FN2O3S/c1-12-4-7-16(26(3,24)25)11-18(12)21-19(23)22-9-8-14-5-6-15(20)10-17(14)13(22)2/h4-7,10-11,13H,8-9H2,1-3H3,(H,21,23)
• InChIKey: UMUACDFKQLGNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-fluoro-N-(5-methanesulfonyl-2-methylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-fluoro-1-methyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.98033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0021312
• LogD (pH = 7.4): 3.0021303
• Log P: 3.0021312
• Molar Refractivity: 100.9933 cm^3
• Polarizability: 38.164036 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.52
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2