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

• ChemBase ID: 548440
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)CCn1cnc2c1cccc2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H26N4O/c1-24-14-18-8-4-3-7-17(18)13-19(24)15-25(2)22(27)11-12-26-16-23-20-9-5-6-10-21(20)26/h3-10,16,19H,11-15H2,1-2H3
• InChIKey: FMGAECCGXYPXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.044529952
• LogD (pH = 7.4): 2.0852904
• Log P: 2.6813588
• Molar Refractivity: 107.8763 cm^3
• Polarizability: 42.856564 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.14
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5