1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 350433
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)Nc1nnc(s1)CCC(=O)c1ccccc1)Cc1ccon1
• InChI: InChI=1S/C17H17N5O3S/c1-22(11-13-9-10-25-21-13)17(24)18-16-20-19-15(26-16)8-7-14(23)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H,18,20,24)
• InChIKey: VDNYXCYWOWDUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(isoxazol-3-ylmethyl)-N-methyl-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6567072
• LogD (pH = 7.4): 1.656053
• Log P: 1.6567158
• Molar Refractivity: 98.8791 cm^3
• Polarizability: 35.966537 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -2.56
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7