N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide

• ChemBase ID: 636919
• Molecular Formular: C15H17ClN4O2S
• Molecular Mass: 352.83908
• Monoisotopic Mass: 352.07607448
• SMILES: C(=O)(Nc1scnn1)C(=O)N(Cc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C(=O)Nc1nncs1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C15H17ClN4O2S/c1-10(2)7-20(8-11-4-3-5-12(16)6-11)14(22)13(21)18-15-19-17-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: KTBNNUYQPMKCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC Traditional name: N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• Synonyms: N-(3-chlorobenzyl)-N-isobutyl-N'-1,3,4-thiadiazol-2-ylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8430455
• LogD (pH = 7.4): 2.840617
• Log P: 2.843077
• Molar Refractivity: 92.2976 cm^3
• Polarizability: 34.1069 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.34
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6