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

• ChemBase ID: 697581
• Molecular Formular: C23H25N5O2S
• Molecular Mass: 435.5419
• Monoisotopic Mass: 435.17289607
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c1-28(16-18-11-12-19-20(15-18)27-31-26-19)23(29)14-13-22-25-24-21(30-22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15H,5-6,9-10,13-14,16H2,1H3
• InChIKey: FRJKCSSHYFNTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.702235
• LogD (pH = 7.4): 3.7022352
• Log P: 3.7022352
• Molar Refractivity: 121.9938 cm^3
• Polarizability: 46.713337 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.71
• LOG S: -5.61
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 10