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

• ChemBase ID: 636665
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H19N3O4/c1-10-13(11(2)23-19-10)4-3-7-17-16(20)18-12-5-6-14-15(8-12)22-9-21-14/h5-6,8H,3-4,7,9H2,1-2H3,(H2,17,18,20)
• InChIKey: OORJLQJEVOYZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8774458
• LogD (pH = 7.4): 1.8774991
• Log P: 1.8775
• Molar Refractivity: 85.4131 cm^3
• Polarizability: 31.657969 Å^3
• Polar Surface Area: 85.62 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: 2.72
• LOG S: -3.84
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 5