N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 519382
• Molecular Formular: C22H23N5O2S
• Molecular Mass: 421.51532
• Monoisotopic Mass: 421.157246
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)nsn2)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H23N5O2S/c28-20(23-15-17-10-11-18-19(14-17)27-30-26-18)12-13-22-25-24-21(29-22)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,23,28)
• InChIKey: JFMRXTSHUNXCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.478559
• LogD (pH = 7.4): 3.478559
• Log P: 3.4785593
• Molar Refractivity: 117.0971 cm^3
• Polarizability: 44.873703 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -5.94
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 10