N-[(2S,4R,6S)-2-(2,1,3-benzoxadiazol-5-yl)-6-ethyloxan-4-yl]benzamide

• ChemBase ID: 496346
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c12c(non2)ccc(c1)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)c1ccc2c(c1)non2)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-16-11-15(21-20(24)13-6-4-3-5-7-13)12-19(25-16)14-8-9-17-18(10-14)23-26-22-17/h3-10,15-16,19H,2,11-12H2,1H3,(H,21,24)/t15-,16+,19+/m1/s1
• InChIKey: ITAPMHPYRYEQRF-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2,1,3-benzoxadiazol-5-yl)-6-ethyloxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2,1,3-benzoxadiazol-5-yl)-6-ethyloxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(2,1,3-benzoxadiazol-5-yl)-6-ethyltetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0821083
• LogD (pH = 7.4): 3.0821085
• Log P: 3.0821085
• Molar Refractivity: 97.811 cm^3
• Polarizability: 38.244102 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.08
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4