N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 474366
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: s1c(nnc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)N
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H22N4O2S/c1-16(2,22)9-7-11-3-5-12(6-4-11)14(21)18-10-8-13-19-20-15(17)23-13/h3-6,22H,7-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: WJPAJLRQHPFWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1132555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3756124
• LogD (pH = 7.4): 1.3756163
• Log P: 1.3756164
• Molar Refractivity: 93.4059 cm^3
• Polarizability: 34.272926 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.15
• LOG S: -2.62
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 7