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

• ChemBase ID: 699187
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: n1c(scc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)N
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1csc(n1)N
• InChI: InChI=1S/C17H23N3O2S/c1-17(2,22)9-7-12-3-5-13(6-4-12)15(21)19-10-8-14-11-23-16(18)20-14/h3-6,11,22H,7-10H2,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: XYWRRPLNGQPIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.208621
• LogD (pH = 7.4): 2.2668695
• Log P: 2.2676685
• Molar Refractivity: 93.4339 cm^3
• Polarizability: 35.107594 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.39
• LOG S: -2.82
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7