N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 675923
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1nc(sc1CNC(=O)c1c(C2CNCC2)cccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C16H20N4OS/c1-2-14-19-20-15(22-14)10-18-16(21)13-6-4-3-5-12(13)11-7-8-17-9-11/h3-6,11,17H,2,7-10H2,1H3,(H,18,21)
• InChIKey: BVXRZMQSHHKISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8103485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0523925
• LogD (pH = 7.4): -1.6883773
• Log P: 1.1822984
• Molar Refractivity: 89.1145 cm^3
• Polarizability: 33.209957 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.18
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5