N-{4-[2-(2-hydroxyethyl)-4-methyl-1H-1,3-benzodiazol-1-yl]phenyl}acetamide

• ChemBase ID: 498971
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c(n(c2c1c(ccc2)C)c1ccc(NC(=O)C)cc1)CCO
• Canonical SMILES: OCCc1nc2c(n1c1ccc(cc1)NC(=O)C)cccc2C
• InChI: InChI=1S/C18H19N3O2/c1-12-4-3-5-16-18(12)20-17(10-11-22)21(16)15-8-6-14(7-9-15)19-13(2)23/h3-9,22H,10-11H2,1-2H3,(H,19,23)
• InChIKey: ZAXACNXDMPRYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.22

JChem

• Molar Refractivity: 100.7086 cm^3
• Polarizability: 35.802685 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.473163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0001717
• LogD (pH = 7.4): 2.4251382
• Log P: 2.4350996