(1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase ID: 702938
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1nc2c([nH]1)cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O/c1-15-7-9-16(10-8-15)13-22(11-12-23-2)14-19-20-17-5-3-4-6-18(17)21-19/h3-10H,11-14H2,1-2H3,(H,20,21)
• InChIKey: RZIZEEHVJZWCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• Synonyms: (1H-benzimidazol-2-ylmethyl)(2-methoxyethyl)(4-methylbenzyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.884905
• LogD (pH = 7.4): 3.295905
• Log P: 3.4649863
• Molar Refractivity: 93.5355 cm^3
• Polarizability: 37.49263 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -3.62
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7