5-(azetidine-1-carbonyl)-N-[(3-methylphenyl)methyl]-1-propyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 777545
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CCC1)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CCC1
• InChI: InChI=1S/C22H26N4O/c1-3-10-26-20-9-8-18(21(27)25-11-5-12-25)14-19(20)24-22(26)23-15-17-7-4-6-16(2)13-17/h4,6-9,13-14H,3,5,10-12,15H2,1-2H3,(H,23,24)
• InChIKey: UXWVCZJNVDOMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidine-1-carbonyl)-N-[(3-methylphenyl)methyl]-1-propyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(azetidine-1-carbonyl)-N-[(3-methylphenyl)methyl]-1-propyl-1,3-benzodiazol-2-amine
• Synonyms: 5-(azetidin-1-ylcarbonyl)-N-(3-methylbenzyl)-1-propyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4063475
• LogD (pH = 7.4): 3.9293494
• Log P: 3.9438603
• Molar Refractivity: 110.2269 cm^3
• Polarizability: 42.0706 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: 2.91
• LOG S: -5.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6