N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 678788
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: C1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O/c1-17-8-10-20(11-9-17)23(12-13-23)22(26)25(3)16-21-14-18-6-4-5-7-19(18)15-24(21)2/h4-11,21H,12-16H2,1-3H3
• InChIKey: YPXZBUGTQYXKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• Synonyms: N-methyl-1-(4-methylphenyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.0368373
• LogD (pH = 7.4): 3.749303
• Log P: 4.2428727
• Molar Refractivity: 106.9072 cm^3
• Polarizability: 41.41146 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.6
• LOG S: -4.82
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2