N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 344267
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(C1)N(C(=O)C)CC
• InChI: InChI=1S/C14H23N5O3S/c1-4-19(10(2)20)11-5-6-18(7-11)8-12(21)15-14-17-16-13(23-14)9-22-3/h11H,4-9H2,1-3H3,(H,15,17,21)
• InChIKey: KODAWIQASNJDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-ethyl-N-[1-({[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl}methyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-{3-[acetyl(ethyl)amino]pyrrolidin-1-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2670466
• LogD (pH = 7.4): -0.9455755
• Log P: -0.93875736
• Molar Refractivity: 89.6541 cm^3
• Polarizability: 33.373604 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.71
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7