N-[2-(2,3-dihydro-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide

• ChemBase ID: 483093
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H24N2O4/c1-27-10-8-21(25)23-19-4-2-15-6-9-24(14-18(15)13-19)22(26)17-3-5-20-16(12-17)7-11-28-20/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)
• InChIKey: VMALUZYSAZQLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1-benzofuran-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methoxypropanamide
• Synonyms: N-[2-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2184186
• LogD (pH = 7.4): 2.2184186
• Log P: 2.2184186
• Molar Refractivity: 108.6406 cm^3
• Polarizability: 40.35943 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.45
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5