1-[2-(furan-2-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 531784
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCCc1occc1
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCCc1ccco1)(C)C
• InChI: InChI=1S/C14H20N4O2S/c1-4-14(2,3)11-17-18-13(21-11)16-12(19)15-8-7-10-6-5-9-20-10/h5-6,9H,4,7-8H2,1-3H3,(H2,15,16,18,19)
• InChIKey: HEHAWSROZOFJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-(furan-2-yl)ethyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(2-furyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.335705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7722254
• LogD (pH = 7.4): 2.771754
• Log P: 2.772232
• Molar Refractivity: 83.9119 cm^3
• Polarizability: 30.767164 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.28
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6