3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea

• ChemBase ID: 405375
• Molecular Formular: C13H18N6O3S
• Molecular Mass: 338.38542
• Monoisotopic Mass: 338.11610947
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)NCc1nocc1
• Canonical SMILES: O=C(Nc1nnc(s1)CCN1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C13H18N6O3S/c20-12(14-9-10-2-6-22-18-10)15-13-17-16-11(23-13)1-3-19-4-7-21-8-5-19/h2,6H,1,3-5,7-9H2,(H2,14,15,17,20)
• InChIKey: DFCBHKYOMFCVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea
• IUPAC Traditional name: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-(1,2-oxazol-3-ylmethyl)urea
• Synonyms: N-(isoxazol-3-ylmethyl)-N'-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.326318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.713992
• LogD (pH = 7.4): -0.24737646
• Log P: -0.23605129
• Molar Refractivity: 86.4749 cm^3
• Polarizability: 31.503527 Å^3
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.44
• LOG S: -2.6
• Polar Surface Area: 105.41 Å^2
• Rotatable Bonds: 6