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

• ChemBase ID: 484938
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: s1c(nnc1CCCNC(=O)CC1c2c(CC1)cccc2)N
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H20N4OS/c17-16-20-19-15(22-16)6-3-9-18-14(21)10-12-8-7-11-4-1-2-5-13(11)12/h1-2,4-5,12H,3,6-10H2,(H2,17,20)(H,18,21)
• InChIKey: KQEBBZXSNKTETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.145984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7626904
• LogD (pH = 7.4): 1.7626944
• Log P: 1.7626945
• Molar Refractivity: 89.372 cm^3
• Polarizability: 33.116447 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.58
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6