N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 863344
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: n1c(oc2c1cc(C(=O)NCCc1c(ncs1)C)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCCc1scnc1C
• InChI: InChI=1S/C17H19N3O2S/c1-10(2)17-20-13-8-12(4-5-14(13)22-17)16(21)18-7-6-15-11(3)19-9-23-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)
• InChIKey: NVNSKJJZPJFZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.696176
• LogD (pH = 7.4): 2.6965013
• Log P: 2.6965053
• Molar Refractivity: 89.4023 cm^3
• Polarizability: 34.918213 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -5.3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4