3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase ID: 636934
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: n1c(oc(n1)CCC(=O)NCCCc1c(ncs1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCCCc1scnc1C
• InChI: InChI=1S/C19H20N4O4S/c1-12-16(28-10-21-12)3-2-8-20-17(24)6-7-18-22-23-19(27-18)13-4-5-14-15(9-13)26-11-25-14/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,20,24)
• InChIKey: CLIOOIKIOPDFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78144
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3473192
• LogD (pH = 7.4): 1.3476512
• Log P: 1.3476555
• Molar Refractivity: 113.6116 cm^3
• Polarizability: 39.644146 Å^3
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.38
• LOG S: -4.47
• Polar Surface Area: 99.37 Å^2
• Rotatable Bonds: 8