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

• ChemBase ID: 498069
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(cnc2c1cccc2)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)Cn1cnc2c1cccc2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H24N4O/c1-23-12-17-8-4-3-7-16(17)11-18(23)13-24(2)21(26)14-25-15-22-19-9-5-6-10-20(19)25/h3-10,15,18H,11-14H2,1-2H3
• InChIKey: SHOHHWDYXXXVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0881195
• LogD (pH = 7.4): 1.9078264
• Log P: 2.4443462
• Molar Refractivity: 103.1769 cm^3
• Polarizability: 41.010086 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -3.89
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4