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

• ChemBase ID: 580643
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc(NC(=O)C)ccc1
• Canonical SMILES: OCCCc1nc2c(n1c1cccc(c1)NC(=O)C)cccc2
• InChI: InChI=1S/C18H19N3O2/c1-13(23)19-14-6-4-7-15(12-14)21-17-9-3-2-8-16(17)20-18(21)10-5-11-22/h2-4,6-9,12,22H,5,10-11H2,1H3,(H,19,23)
• InChIKey: PKBGYKDACXTZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8345523
• LogD (pH = 7.4): 2.2024744
• Log P: 2.2103395
• Molar Refractivity: 100.4224 cm^3
• Polarizability: 35.88476 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.25
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5