N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 660470
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H21N3O2S/c1-12(2)10-13-11-15(23-21-13)18(22)19-9-5-8-17-20-14-6-3-4-7-16(14)24-17/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,22)
• InChIKey: JGIACHMMVOURGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3590353
• LogD (pH = 7.4): 3.359107
• Log P: 3.3591418
• Molar Refractivity: 94.1853 cm^3
• Polarizability: 36.852905 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.36
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7