N-(1H-1,3-benzodiazol-2-yl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide

• ChemBase ID: 561865
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCc1cccc(c1C)C
• InChI: InChI=1S/C18H20N4O/c1-12-6-5-7-14(13(12)2)10-19-11-17(23)22-18-20-15-8-3-4-9-16(15)21-18/h3-9,19H,10-11H2,1-2H3,(H2,20,21,22,23)
• InChIKey: BVPGRUPJKXFVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[(2,3-dimethylphenyl)methyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(2,3-dimethylbenzyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.593945
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7930532
• LogD (pH = 7.4): 2.5074244
• Log P: 3.2431326
• Molar Refractivity: 92.1341 cm^3
• Polarizability: 36.049015 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.62
• LOG S: -4.54
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5