N'-(3-ethylphenyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanediamide

• ChemBase ID: 771289
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(snn1)CNC(=O)CCC(=O)Nc1cc(ccc1)CC)C(C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-13-6-5-7-14(10-13)20-17(24)9-8-16(23)19-11-15-18(12(2)3)21-22-25-15/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: UEFXKWDCPKCGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Log P: 3.2310848
• Molar Refractivity: 100.663 cm^3
• Polarizability: 37.53592 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.094192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.231084
• LogD (pH = 7.4): 3.2310848

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2