2-methoxy-N-{2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 678670
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)[C@@H]2OCCC2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C22H24N2O4/c1-27-19-6-3-2-5-18(19)21(25)23-17-9-8-15-10-11-24(14-16(15)13-17)22(26)20-7-4-12-28-20/h2-3,5-6,8-9,13,20H,4,7,10-12,14H2,1H3,(H,23,25)/t20-/m1/s1
• InChIKey: UZBKBSKQKUXMNZ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-methoxy-N-{2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.559271
• LogD (pH = 7.4): 2.5592706
• Log P: 2.559271
• Molar Refractivity: 107.9179 cm^3
• Polarizability: 40.630478 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.24
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4