1-(1,3-benzothiazol-6-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea

• ChemBase ID: 768999
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc2scnc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H18N4O2S/c1-10-13(11(2)22-20-10)4-3-7-17-16(21)19-12-5-6-14-15(8-12)23-9-18-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,19,21)
• InChIKey: LJBIGFOROMPCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-[3-(3,5-dimethylisoxazol-4-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.394272
• LogD (pH = 7.4): 2.394489
• Log P: 2.3944926
• Molar Refractivity: 90.7169 cm^3
• Polarizability: 34.432705 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -3.58
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5