3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 858947
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2c(NC(=O)C2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H20N4O3/c1-10-14(11(2)24-21-10)4-3-7-18-17(23)19-13-5-6-15-12(8-13)9-16(22)20-15/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,22)(H2,18,19,23)
• InChIKey: UYKJOEURARKQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019316
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3530167
• LogD (pH = 7.4): 1.3530693
• Log P: 1.353071
• Molar Refractivity: 93.1731 cm^3
• Polarizability: 33.321033 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.05
• LOG S: -2.49
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 5