3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-(propan-2-yl)urea

• ChemBase ID: 569026
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(C)C
• InChI: InChI=1S/C17H21N5O3/c1-4-15-20-21-16(25-15)9-22(10(2)3)17(24)18-12-5-6-13-11(7-12)8-14(23)19-13/h5-7,10H,4,8-9H2,1-3H3,(H,18,24)(H,19,23)
• InChIKey: ZXQWLCKIBPTNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-isopropyl-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.952491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7996299
• LogD (pH = 7.4): 0.7996288
• Log P: 0.79963
• Molar Refractivity: 96.0182 cm^3
• Polarizability: 34.38882 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.23
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5