N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase ID: 461246
• Molecular Formular: C21H21N5O3S
• Molecular Mass: 423.48814
• Monoisotopic Mass: 423.13651056
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1cc2c(nsn2)cc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C21H21N5O3S/c1-26(13-14-8-9-16-17(12-14)25-30-24-16)19(27)11-10-18-22-23-21(29-18)20(28-2)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
• InChIKey: LRGYZPDOCNQMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.296497
• LogD (pH = 7.4): 2.2964973
• Log P: 2.2964973
• Molar Refractivity: 114.2802 cm^3
• Polarizability: 43.884605 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.33
• LOG S: -4.0
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 7