N-(1,3-benzothiazol-2-yl)-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide

• ChemBase ID: 471708
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN(C(c1nocc1)C)C
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN(C(c1nocc1)C)C
• InChI: InChI=1S/C16H18N4O2S/c1-11(12-8-10-22-19-12)20(2)9-7-15(21)18-16-17-13-5-3-4-6-14(13)23-16/h3-6,8,10-11H,7,9H2,1-2H3,(H,17,18,21)
• InChIKey: KZIJKOJFNOJWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-[(1-isoxazol-3-ylethyl)(methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.720682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0536278
• LogD (pH = 7.4): 2.6248648
• Log P: 2.903198
• Molar Refractivity: 89.6197 cm^3
• Polarizability: 34.98416 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -3.72
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6