1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase ID: 584198
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1oc(cc1CCC)CNC(=O)Nc1c2c(CCC2)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-13-10-14(22-20-13)11-18-17(21)19-16-9-4-7-12-6-3-8-15(12)16/h4,7,9-10H,2-3,5-6,8,11H2,1H3,(H2,18,19,21)
• InChIKey: SBVBMSLKQPJZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-N'-[(3-propylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3942635
• LogD (pH = 7.4): 3.3942664
• Log P: 3.3942666
• Molar Refractivity: 87.1271 cm^3
• Polarizability: 32.007973 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -4.28
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5