N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide

• ChemBase ID: 428844
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: s1c(nnc1CCNC(=O)c1cc(c(cc1)OCC=C)OCC)N
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H20N4O3S/c1-3-9-23-12-6-5-11(10-13(12)22-4-2)15(21)18-8-7-14-19-20-16(17)24-14/h3,5-6,10H,1,4,7-9H2,2H3,(H2,17,20)(H,18,21)
• InChIKey: RCSAPIQTEHXIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• Synonyms: 4-(allyloxy)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-ethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4852959
• LogD (pH = 7.4): 1.4852997
• Log P: 1.4852998
• Molar Refractivity: 95.0147 cm^3
• Polarizability: 34.86701 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.93
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 9