N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

• ChemBase ID: 5559
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: c1(cc(cc(c1)C)C(=O)N(NC(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2
• InChI: InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
• InChIKey: JGJACZABNQGPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• IUPAC Traditional name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• Synonyms: N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE

Database IDs

• PubChem SID: 160968987; 99444400
• PubChem CID: 448258

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4196434
• LogD (pH = 7.4): 4.4196434
• Log P: 4.4196434
• Molar Refractivity: 113.4561 cm^3
• Polarizability: 42.559807 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -4.59
• Solubility (Water): 1.02e-02 g/l

DETAILS

DrugBank - DB07929

Drug information: experimental