2-(2-fluorophenyl)-N-[2-(morpholine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase ID: 417625
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C22H24FN3O3/c23-19-4-2-1-3-16(19)12-21(27)25-18-6-5-15-7-9-26(14-17(15)11-18)22(28)20-13-24-8-10-29-20/h1-6,11,20,24H,7-10,12-14H2,(H,25,27)
• InChIKey: NAMRROBXQLVLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-[2-(morpholine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-[2-(morpholine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• Synonyms: 2-(2-fluorophenyl)-N-[2-(morpholin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2952417
• LogD (pH = 7.4): 1.401149
• Log P: 1.8980839
• Molar Refractivity: 108.9369 cm^3
• Polarizability: 41.173332 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4