N,N-dimethyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 322571
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N(C)C)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N(C)C
• InChI: InChI=1S/C21H26N4O/c1-5-11-25-19-10-9-17(20(26)24(3)4)13-18(19)23-21(25)22-14-16-8-6-7-15(2)12-16/h6-10,12-13H,5,11,14H2,1-4H3,(H,22,23)
• InChIKey: JQGGVELOAQCAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[(3-methylphenyl)methyl]amino}-1-propyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N,N-dimethyl-2-[(3-methylbenzyl)amino]-1-propyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5146034
• LogD (pH = 7.4): 4.040745
• Log P: 4.0554256
• Molar Refractivity: 107.3305 cm^3
• Polarizability: 40.96165 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.87
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6