2-(1,2-benzoxazol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase ID: 468728
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(noc2c1cccc2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C16H17N3O2S/c1-11-15(22-10-17-11)7-8-19(2)16(20)9-13-12-5-3-4-6-14(12)21-18-13/h3-6,10H,7-9H2,1-2H3
• InChIKey: SBPLBBPROVPAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.956086
• LogD (pH = 7.4): 1.9564098
• Log P: 1.9564139
• Molar Refractivity: 85.4409 cm^3
• Polarizability: 33.375546 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.57
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5