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

• ChemBase ID: 789701
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)coc2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C21H19N3O2/c1-13-8-9-16-17(11-13)23-20(22-16)18-6-4-10-24(18)21(25)15-12-26-19-7-3-2-5-14(15)19/h2-3,5,7-9,11-12,18H,4,6,10H2,1H3,(H,22,23)
• InChIKey: KTZZBRNMQKQKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6034565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.483212
• LogD (pH = 7.4): 3.6428986
• Log P: 3.6454346
• Molar Refractivity: 98.9485 cm^3
• Polarizability: 39.882473 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: 2.65
• LOG S: -5.09
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2