3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 553024
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-2-6-14-7-5-11-20(14)18(23)10-12-21-16-9-4-3-8-15(16)19-17(21)13-22/h3-5,7-9,14,22H,2,6,10-13H2,1H3
• InChIKey: SPFQDHUJRFBRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-(2-propyl-2,5-dihydropyrrol-1-yl)propan-1-one
• Synonyms: {1-[3-oxo-3-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)propyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8337624
• LogD (pH = 7.4): 1.8830893
• Log P: 1.8837591
• Molar Refractivity: 90.3011 cm^3
• Polarizability: 35.76051 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.89
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6