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

• ChemBase ID: 848038
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2[nH]ccc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-20-7-3-2-5-18(20)21(26)24-17-9-8-15-10-12-25(14-16(15)13-17)22(27)19-6-4-11-23-19/h2-9,11,13,23H,10,12,14H2,1H3,(H,24,26)
• InChIKey: PZKVELKMAKBSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9696987
• LogD (pH = 7.4): 2.969698
• Log P: 2.9696987
• Molar Refractivity: 109.485 cm^3
• Polarizability: 40.38418 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -2.47
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4