2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 520710
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-13-9-10-15-14(2)20(27-19(15)12-13)22(26)25-11-5-8-18(25)21-23-16-6-3-4-7-17(16)24-21/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,23,24)
• InChIKey: CKGNOJHJHGNSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.390353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.97178
• LogD (pH = 7.4): 4.0772758
• Log P: 4.078857
• Molar Refractivity: 103.8672 cm^3
• Polarizability: 41.650406 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -5.27
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2