2-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 756637
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H18ClN3O2/c21-16-7-3-6-15-18(25)9-14(23-19(15)16)11-24-10-13-5-2-1-4-12(13)8-17(24)20(22)26/h1-7,9,17H,8,10-11H2,(H2,22,26)(H,23,25)
• InChIKey: KHSCEWGYMHOGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.900334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.057076
• LogD (pH = 7.4): 3.0996325
• Log P: 3.101607
• Molar Refractivity: 100.3598 cm^3
• Polarizability: 40.23323 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -4.04
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 3