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

• ChemBase ID: 556955
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: N1(C(=O)C2COCC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)C1COCC1
• InChI: InChI=1S/C21H21ClN2O3/c22-19-4-2-1-3-18(19)20(25)23-17-6-5-14-7-9-24(12-16(14)11-17)21(26)15-8-10-27-13-15/h1-6,11,15H,7-10,12-13H2,(H,23,25)
• InChIKey: KYEVJMUSJOPPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(tetrahydro-3-furanylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0096993
• LogD (pH = 7.4): 3.0096989
• Log P: 3.0096996
• Molar Refractivity: 106.5155 cm^3
• Polarizability: 40.002865 Å^3
• Polar Surface Area: 58.64 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: 1.67
• LOG S: -4.23
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3