N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(4-chlorophenyl)butanamide

• ChemBase ID: 866223
• Molecular Formular: C14H17ClN4OS
• Molecular Mass: 324.82898
• Monoisotopic Mass: 324.08115986
• SMILES: s1c(nnc1CCNC(=O)CCCc1ccc(Cl)cc1)N
• Canonical SMILES: O=C(NCCc1nnc(s1)N)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4OS/c15-11-6-4-10(5-7-11)2-1-3-12(20)17-9-8-13-18-19-14(16)21-13/h4-7H,1-3,8-9H2,(H2,16,19)(H,17,20)
• InChIKey: HSYKHJQEVFMEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(4-chlorophenyl)butanamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(4-chlorophenyl)butanamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(4-chlorophenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.185928
• LogD (pH = 7.4): 2.185932
• Log P: 2.185932
• Molar Refractivity: 86.2352 cm^3
• Polarizability: 32.148342 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.36
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7