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

• ChemBase ID: 371852
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-25-14-17-8-4-3-7-16(17)13-18(25)15-26(2)22(27)12-11-21-23-19-9-5-6-10-20(19)24-21/h3-10,18H,11-15H2,1-2H3,(H,23,24)
• InChIKey: PZMDJVNPBDNXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12422083
• LogD (pH = 7.4): 2.0968554
• Log P: 2.6906142
• Molar Refractivity: 107.5296 cm^3
• Polarizability: 42.856285 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.18
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5