3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 670130
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCc1c[nH]c3c1cccc3C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-5-4-6-17-16(13-24-22(15)17)9-11-23-21(28)10-12-26-19-8-3-2-7-18(19)25-20(26)14-27/h2-8,13,24,27H,9-12,14H2,1H3,(H,23,28)
• InChIKey: WNMCHUBXWDWQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide
• Synonyms: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9674835
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4960473
• LogD (pH = 7.4): 2.5453742
• Log P: 2.5460439
• Molar Refractivity: 109.0063 cm^3
• Polarizability: 44.11817 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.79
• LOG S: -5.44
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 7