N'-(butan-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(3-phenylprop-2-yn-1-yl)ethanediamide

• ChemBase ID: 348226
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1nnc(s1)CC)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-4-14(3)23(13-9-12-15-10-7-6-8-11-15)18(25)17(24)20-19-22-21-16(5-2)26-19/h6-8,10-11,14H,4-5,13H2,1-3H3,(H,20,22,24)
• InChIKey: AADVFIOYJORCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(butan-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(3-phenylprop-2-yn-1-yl)ethanediamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(3-phenylprop-2-yn-1-yl)-N'-(sec-butyl)ethanediamide
• Synonyms: N-(sec-butyl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-(3-phenylprop-2-yn-1-yl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5880518
• LogD (pH = 7.4): 3.586006
• Log P: 3.588079
• Molar Refractivity: 102.1395 cm^3
• Polarizability: 38.349422 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 8