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

• ChemBase ID: 838470
• Molecular Formular: C13H15N5O3S
• Molecular Mass: 321.3549
• Monoisotopic Mass: 321.08956037
• SMILES: s1c(nnc1CCNC(=O)Nc1cc2c(cc1C)OCO2)N
• Canonical SMILES: O=C(Nc1cc2OCOc2cc1C)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H15N5O3S/c1-7-4-9-10(21-6-20-9)5-8(7)16-13(19)15-3-2-11-17-18-12(14)22-11/h4-5H,2-3,6H2,1H3,(H2,14,18)(H2,15,16,19)
• InChIKey: NIQISTBRXJIFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.650609
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9027602
• LogD (pH = 7.4): 0.9027637
• Log P: 0.902764
• Molar Refractivity: 83.4464 cm^3
• Polarizability: 30.205463 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.71
• LOG S: -3.0
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 4