2-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(piperidin-1-yl)benzamide

• ChemBase ID: 855213
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H26ClN3O3/c1-14-9-17(28-24-14)10-15-12-27-13-20(15)23-21(26)18-11-16(5-6-19(18)22)25-7-3-2-4-8-25/h5-6,9,11,15,20H,2-4,7-8,10,12-13H2,1H3,(H,23,26)/t15-,20+/m1/s1
• InChIKey: XSLKGSWUPNTFKR-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(piperidin-1-yl)benzamide
• Synonyms: 2-chloro-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-piperidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8197095
• LogD (pH = 7.4): 2.828831
• Log P: 2.8289487
• Molar Refractivity: 110.196 cm^3
• Polarizability: 41.20817 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.73
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5