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

• ChemBase ID: 572563
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-23-12-16-8-4-3-7-15(16)11-17(23)13-24(2)20(26)14-25-21-18-9-5-6-10-19(18)22-25/h3-10,17H,11-14H2,1-2H3
• InChIKey: KQMSYUCTNPOIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.91
• LOG S: -4.23
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 112.9079 cm^3
• Polarizability: 40.10909 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1906686
• LogD (pH = 7.4): 1.9166435
• Log P: 2.4477491