2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

• ChemBase ID: 523560
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1nc(sc1CNC(=O)CC1c2c(CC1)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H19N3OS/c1-2-15-18-19-16(21-15)10-17-14(20)9-12-8-7-11-5-3-4-6-13(11)12/h3-6,12H,2,7-10H2,1H3,(H,17,20)
• InChIKey: UYRSCLMSLOYFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.205295
• LogD (pH = 7.4): 2.2052965
• Log P: 2.205297
• Molar Refractivity: 84.8115 cm^3
• Polarizability: 31.894783 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.22
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5