N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 418297
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: n1nc(sc1CNC(=O)C1(COC)CCC1)CC
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C12H19N3O2S/c1-3-9-14-15-10(18-9)7-13-11(16)12(8-17-2)5-4-6-12/h3-8H2,1-2H3,(H,13,16)
• InChIKey: OMIGPMRTJPEKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8498125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7324066
• LogD (pH = 7.4): 0.7324071
• Log P: 0.7324085
• Molar Refractivity: 70.7281 cm^3
• Polarizability: 26.82049 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -2.61
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6