{5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 524182
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C19H19N3O4/c1-25-16-4-2-3-5-17(16)26-13-9-22(10-13)19(24)12-6-7-14-15(8-12)21-18(11-23)20-14/h2-8,13,23H,9-11H2,1H3,(H,20,21)
• InChIKey: BWLADANKBGALHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2265006
• LogD (pH = 7.4): 1.2375928
• Log P: 1.2379336
• Molar Refractivity: 94.6998 cm^3
• Polarizability: 37.52645 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -3.08
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5