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

• ChemBase ID: 744286
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NC(c1occc1)C
• Canonical SMILES: O=C(NC(c1ccco1)C)Nc1nnc(s1)CCc1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-12(14-8-5-11-23-14)18-16(22)19-17-21-20-15(24-17)10-9-13-6-3-2-4-7-13/h2-8,11-12H,9-10H2,1H3,(H2,18,19,21,22)
• InChIKey: ANNSWENTHVOMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.326271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1636436
• LogD (pH = 7.4): 3.163162
• Log P: 3.1636508
• Molar Refractivity: 94.4848 cm^3
• Polarizability: 34.7252 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: 3.39
• LOG S: -4.59
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6