2-(2,4-dimethoxyphenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 700690
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: s1c(nnc1C(CCC)C)NC(=O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)Cc1ccc(cc1OC)OC)C
• InChI: InChI=1S/C17H23N3O3S/c1-5-6-11(2)16-19-20-17(24-16)18-15(21)9-12-7-8-13(22-3)10-14(12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,20,21)
• InChIKey: BOYNKIILZPJMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(2,4-dimethoxyphenyl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4449675
• LogD (pH = 7.4): 3.444559
• Log P: 3.4449737
• Molar Refractivity: 96.2179 cm^3
• Polarizability: 35.926384 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -4.79
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 8