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

• ChemBase ID: 547100
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: N1(C(=O)NCC=C)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: C=CCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-2-10-23-21(27)25-11-9-15-7-8-18(12-17(15)14-25)24-20(26)13-16-5-3-4-6-19(16)22/h2-8,12H,1,9-11,13-14H2,(H,23,27)(H,24,26)
• InChIKey: XFTXZLXWUXFKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0175579
• LogD (pH = 7.4): 3.0175579
• Log P: 3.0175579
• Molar Refractivity: 104.7189 cm^3
• Polarizability: 38.71827 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.96
• LOG S: -5.85
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5