4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 824702
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2cc(oc2)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H26N4O3/c1-15-4-2-5-18-20(15)24-21(23-18)19-6-3-7-26(19)22(27)16-12-17(29-14-16)13-25-8-10-28-11-9-25/h2,4-5,12,14,19H,3,6-11,13H2,1H3,(H,23,24)
• InChIKey: UZUJWRNYURMYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-{1-[5-(4-morpholinylmethyl)-3-furoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9039955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7392373
• LogD (pH = 7.4): 2.260002
• Log P: 2.269454
• Molar Refractivity: 110.1155 cm^3
• Polarizability: 43.03101 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.9
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4