2,6-dihydroxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]benzamide

• ChemBase ID: 343837
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H19N3O3/c1-21-13-7-3-2-6-12(13)20-16(21)10-5-11-19-18(24)17-14(22)8-4-9-15(17)23/h2-4,6-9,22-23H,5,10-11H2,1H3,(H,19,24)
• InChIKey: DINACJABCLSJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042851
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3882408
• LogD (pH = 7.4): 3.4814062
• Log P: 3.5736792
• Molar Refractivity: 91.1961 cm^3
• Polarizability: 35.5643 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.85
• LOG S: -4.28
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5