2-{3-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]phenoxy}propanamide

• ChemBase ID: 649475
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1(c(nc2c1cccc2C)CCO)c1cc(OC(C(=O)N)C)ccc1
• Canonical SMILES: OCCc1nc2c(n1c1cccc(c1)OC(C(=O)N)C)cccc2C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-8-16-18(12)21-17(9-10-23)22(16)14-6-4-7-15(11-14)25-13(2)19(20)24/h3-8,11,13,23H,9-10H2,1-2H3,(H2,20,24)
• InChIKey: TUPCMJXKQIYDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]phenoxy}propanamide
• IUPAC Traditional name: 2-{3-[2-(2-hydroxyethyl)-4-methyl-1,3-benzodiazol-1-yl]phenoxy}propanamide
• Synonyms: 2-{3-[2-(2-hydroxyethyl)-4-methyl-1H-benzimidazol-1-yl]phenoxy}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.19
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.78

JChem

• Molar Refractivity: 104.7095 cm^3
• Polarizability: 38.317013 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.338836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8449719
• LogD (pH = 7.4): 2.269576
• Log P: 2.279523