3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 830196
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: n1nc(sc1CNC(=O)Nc1cc2c(cc1OC)OCO2)CC
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C14H16N4O4S/c1-3-12-17-18-13(23-12)6-15-14(19)16-8-4-10-11(22-7-21-10)5-9(8)20-2/h4-5H,3,6-7H2,1-2H3,(H2,15,16,19)
• InChIKey: JUBVYYCSSAHUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.952889
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9629332
• LogD (pH = 7.4): 0.9629236
• Log P: 0.96293515
• Molar Refractivity: 85.0629 cm^3
• Polarizability: 31.598654 Å^3
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.7
• LOG S: -3.1
• Polar Surface Area: 94.6 Å^2
• Rotatable Bonds: 5