2-chloro-N-[2-(2-methyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 837631
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2c(Cl)cccc2)c3)c([nH]cc1)C
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C22H20ClN3O2/c1-14-18(8-10-24-14)22(28)26-11-9-15-6-7-17(12-16(15)13-26)25-21(27)19-4-2-3-5-20(19)23/h2-8,10,12,24H,9,11,13H2,1H3,(H,25,27)
• InChIKey: FKZPRPBHGKNUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-methyl-1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-methyl-1H-pyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-{2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19128
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.010975
• LogD (pH = 7.4): 4.010974
• Log P: 4.010975
• Molar Refractivity: 113.0988 cm^3
• Polarizability: 41.514145 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -3.69
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3