1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 697889
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O4/c1-2-16-20-15(21-27-16)9-12-10-22(7-8-26-12)17(24)11-23-14-6-4-3-5-13(14)19-18(23)25/h3-6,12H,2,7-11H2,1H3,(H,19,25)
• InChIKey: LCJOHWBLHQESIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8727865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5851567
• LogD (pH = 7.4): 1.5851552
• Log P: 1.5851567
• Molar Refractivity: 98.062 cm^3
• Polarizability: 36.244423 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -2.53
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 5