N-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 406953
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)Nc2cc3c(cc2)COC3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C21H22N4O2/c1-13-4-2-5-17-19(13)24-20(23-17)18-6-3-9-25(18)21(26)22-16-8-7-14-11-27-12-15(14)10-16/h2,4-5,7-8,10,18H,3,6,9,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KOIBQSCSNTYEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1,3-dihydro-2-benzofuran-5-yl)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.882921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9664948
• LogD (pH = 7.4): 3.1635616
• Log P: 3.1668396
• Molar Refractivity: 104.6904 cm^3
• Polarizability: 40.446205 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.81