N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide

• ChemBase ID: 583784
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-13-18-19-16(23-13)17-14(21)15(22)20(2)12-8-10-6-4-5-7-11(10)9-12/h4-7,12H,3,8-9H2,1-2H3,(H,17,19,21)
• InChIKey: HOTWMGDEEJKCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide
• IUPAC Traditional name: N'-(2,3-dihydro-1H-inden-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-methylethanediamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-methylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7004595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2066193
• LogD (pH = 7.4): 2.2045858
• Log P: 2.2066464
• Molar Refractivity: 90.551 cm^3
• Polarizability: 33.223385 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.35
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4