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

• ChemBase ID: 392446
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2)N1CCCC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25N3O3/c1-28-20-7-3-2-6-19(20)21(26)23-18-9-8-16-10-13-25(15-17(16)14-18)22(27)24-11-4-5-12-24/h2-3,6-9,14H,4-5,10-13,15H2,1H3,(H,23,26)
• InChIKey: QWWZAVXZYRTHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.635243
• LogD (pH = 7.4): 2.6352425
• Log P: 2.635243
• Molar Refractivity: 110.1893 cm^3
• Polarizability: 41.069374 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3