3-(2-butoxyacetamido)-2-methyl-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 426894
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: N(C(=O)c1c(c(NC(=O)COCCCC)ccc1)C)c1nccs1
• Canonical SMILES: CCCCOCC(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3O3S/c1-3-4-9-23-11-15(21)19-14-7-5-6-13(12(14)2)16(22)20-17-18-8-10-24-17/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,21)(H,18,20,22)
• InChIKey: UKFHBIQLZXFVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butoxyacetamido)-2-methyl-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-(2-butoxyacetamido)-2-methyl-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-[(butoxyacetyl)amino]-2-methyl-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.4
• Polar Surface Area: 80.32 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.015139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3090816
• LogD (pH = 7.4): 3.3090725
• Log P: 3.3090827
• Molar Refractivity: 96.5044 cm^3
• Polarizability: 35.466484 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8