1-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carbonyl)azetidin-3-ol

• ChemBase ID: 399309
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nc2c(n1CCC)ccc(C(=O)N1CC(C1)O)c2)NCc1cc(ccc1)C
• Canonical SMILES: CCCn1c(NCc2cccc(c2)C)nc2c1ccc(c2)C(=O)N1CC(C1)O
• InChI: InChI=1S/C22H26N4O2/c1-3-9-26-20-8-7-17(21(28)25-13-18(27)14-25)11-19(20)24-22(26)23-12-16-6-4-5-15(2)10-16/h4-8,10-11,18,27H,3,9,12-14H2,1-2H3,(H,23,24)
• InChIKey: CQPDVZQCEZWPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1H-1,3-benzodiazole-5-carbonyl)azetidin-3-ol
• IUPAC Traditional name: 1-(2-{[(3-methylphenyl)methyl]amino}-1-propyl-1,3-benzodiazole-5-carbonyl)azetidin-3-ol
• Synonyms: 1-({2-[(3-methylbenzyl)amino]-1-propyl-1H-benzimidazol-5-yl}carbonyl)azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.718226
• LogD (pH = 7.4): 3.2391653
• Log P: 3.2535655
• Molar Refractivity: 111.324 cm^3
• Polarizability: 42.671547 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -4.08
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6