2-(2,3-dimethoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase ID: 630221
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(CN(C(=O)Cc2c(c(OC)ccc2)OC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H28N2O3/c1-23-14-18-9-6-5-8-16(18)12-19(23)15-24(2)21(25)13-17-10-7-11-20(26-3)22(17)27-4/h5-11,19H,12-15H2,1-4H3
• InChIKey: UWRGGBKHNIHNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2025
• Log P: 2.7788343
• Molar Refractivity: 107.5191 cm^3
• Polarizability: 41.6926 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46303615

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -4.11
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0