6-methyl-2-[1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 836525
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2oc3c(c2)cccc3C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1oc2c(c1)cccc2C
• InChI: InChI=1S/C22H21N3O2/c1-13-8-9-16-17(11-13)24-21(23-16)18-7-4-10-25(18)22(26)19-12-15-6-3-5-14(2)20(15)27-19/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,24)
• InChIKey: CAWQQJWHUZLWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-[1-(7-methyl-1-benzofuran-2-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-{1-[(7-methyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.60343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9166424
• LogD (pH = 7.4): 4.076321
• Log P: 4.078857
• Molar Refractivity: 103.8672 cm^3
• Polarizability: 41.651295 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