N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 569117
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)c(cc2)OC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C20H22FN3O3/c1-12-17-10-15(21)5-4-14(17)8-9-24(12)20(26)23-16-6-7-19(27-3)18(11-16)22-13(2)25/h4-7,10-12H,8-9H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: UENKCWFVASGEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-methoxyphenyl)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[3-(acetylamino)-4-methoxyphenyl]-7-fluoro-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.408075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7284405
• LogD (pH = 7.4): 2.7284365
• Log P: 2.7284405
• Molar Refractivity: 103.2747 cm^3
• Polarizability: 37.818047 Å^3
• Polar Surface Area: 70.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -4.11
• Polar Surface Area: 70.67 Å^2