3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 379153
• Molecular Formular: C17H20ClN3O5S
• Molecular Mass: 413.8758
• Monoisotopic Mass: 413.08121944
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3nocc3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H20ClN3O5S/c1-27(23,24)21-7-4-14(5-8-21)26-16-3-2-12(10-15(16)18)17(22)19-11-13-6-9-25-20-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,19,22)
• InChIKey: KSEQZKXPMWJKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: 3-chloro-N-(3-isoxazolylmethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41316503
• LogD (pH = 7.4): 0.41316524
• Log P: 0.41316527
• Molar Refractivity: 100.1568 cm^3
• Polarizability: 38.95748 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.89
• LOG S: -4.46
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5