N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 697414
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: s1c(nnc1CCCNC(=O)c1ccc(OCC(=C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H20N4O2S/c1-11(2)10-22-13-7-5-12(6-8-13)15(21)18-9-3-4-14-19-20-16(17)23-14/h5-8H,1,3-4,9-10H2,2H3,(H2,17,20)(H,18,21)
• InChIKey: VUNBVZWPNDHMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8181814
• LogD (pH = 7.4): 1.8181856
• Log P: 1.8181857
• Molar Refractivity: 92.8399 cm^3
• Polarizability: 34.155647 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8