ethyl 3-{[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoate

• ChemBase ID: 706166
• Molecular Formular: C22H24ClN3O4
• Molecular Mass: 429.89666
• Monoisotopic Mass: 429.14553394
• SMILES: N1(C(=O)NCCC(=O)OCC)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O4/c1-2-30-20(27)9-11-24-22(29)26-12-10-15-7-8-17(13-16(15)14-26)25-21(28)18-5-3-4-6-19(18)23/h3-8,13H,2,9-12,14H2,1H3,(H,24,29)(H,25,28)
• InChIKey: DBVRCFQTBPQLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]propanoate
• Synonyms: ethyl N-{[7-[(2-chlorobenzoyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9851835
• LogD (pH = 7.4): 2.9851828
• Log P: 2.9851835
• Molar Refractivity: 116.3949 cm^3
• Polarizability: 43.809963 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -7.1
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5