3-[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 648442
• Molecular Formular: C22H18ClN3O3
• Molecular Mass: 407.84962
• Monoisotopic Mass: 407.10366913
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H18ClN3O3/c23-20-6-2-1-5-19(20)21(27)24-18-8-7-15-9-11-25(13-17(15)12-18)22(28)16-4-3-10-26(29)14-16/h1-8,10,12,14H,9,11,13H2,(H,24,27)
• InChIKey: SEWLKMRUIBZPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 2-chloro-N-{2-[(1-oxido-3-pyridinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2536972
• LogD (pH = 7.4): 2.2536993
• Log P: 2.2537
• Molar Refractivity: 114.3457 cm^3
• Polarizability: 41.62183 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -6.0
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3