N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase ID: 447729
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C1CC1)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-19(9-12-8-14(23-18-12)11-6-7-11)16(21)10-20-17(22)13-4-2-3-5-15(13)24-20/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: JAQXJJMJZUQLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• Synonyms: N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.998828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4938214
• LogD (pH = 7.4): 1.4938222
• Log P: 1.4938222
• Molar Refractivity: 89.9809 cm^3
• Polarizability: 34.389717 Å^3
• Polar Surface Area: 66.65 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: 1.5
• LOG S: -2.98
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 5