7-[2-(2-fluorophenyl)acetamido]-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 696064
• Molecular Formular: C22H20FN3O2S
• Molecular Mass: 409.4765032
• Monoisotopic Mass: 409.12602612
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2)Nc1sccc1
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)Nc1cccs1
• InChI: InChI=1S/C22H20FN3O2S/c23-19-5-2-1-4-16(19)13-20(27)24-18-8-7-15-9-10-26(14-17(15)12-18)22(28)25-21-6-3-11-29-21/h1-8,11-12H,9-10,13-14H2,(H,24,27)(H,25,28)
• InChIKey: JIFHZNRWRIYVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-fluorophenyl)acetamido]-N-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 7-[2-(2-fluorophenyl)acetamido]-N-(thiophen-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 7-{[(2-fluorophenyl)acetyl]amino}-N-2-thienyl-3,4-dihydro-2(1H)-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69617
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.250312
• LogD (pH = 7.4): 4.250106
• Log P: 4.250314
• Molar Refractivity: 113.3803 cm^3
• Polarizability: 41.701267 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -6.63
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4