N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 611086
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(sc(nn1)COC)NC(=O)CN1C(c2c(C)cccc2)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC1c1ccccc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-6-3-4-7-13(12)14-8-5-9-21(14)10-15(22)18-17-20-19-16(24-17)11-23-2/h3-4,6-7,14H,5,8-11H2,1-2H3,(H,18,20,22)
• InChIKey: MAVFIEACOVAPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98637855
• LogD (pH = 7.4): 2.133741
• Log P: 2.214153
• Molar Refractivity: 96.9136 cm^3
• Polarizability: 36.054054 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.52
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6