N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 457760
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1Cc2c(OC1)cccc2)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-23(2,25-12-11-17-7-3-4-9-19(17)14-25)16-24-22(26)20-13-18-8-5-6-10-21(18)27-15-20/h3-10,20H,11-16H2,1-2H3,(H,24,26)
• InChIKey: RBVMTLOALOIARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94832164
• LogD (pH = 7.4): 2.7224169
• Log P: 3.5755749
• Molar Refractivity: 108.2349 cm^3
• Polarizability: 42.064205 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4