N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 755843
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(scc1CCCNC(=O)c1ccc(cc1)CCC(O)(C)C)N
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H25N3O2S/c1-18(2,23)10-9-13-5-7-14(8-6-13)16(22)20-11-3-4-15-12-24-17(19)21-15/h5-8,12,23H,3-4,9-11H2,1-2H3,(H2,19,21)(H,20,22)
• InChIKey: VNDCHHRUEAZTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.494051
• LogD (pH = 7.4): 2.5554836
• Log P: 2.5563297
• Molar Refractivity: 98.1889 cm^3
• Polarizability: 36.94459 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.0
• LOG S: -3.44
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 8