N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(pyridin-3-yl)oxan-4-yl]benzamide

• ChemBase ID: 772549
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)CC(C)C)c1cnccc1)c1ccccc1
• Canonical SMILES: CC(C[C@H]1C[C@H](C[C@H](O1)c1cccnc1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)11-19-12-18(23-21(24)16-7-4-3-5-8-16)13-20(25-19)17-9-6-10-22-14-17/h3-10,14-15,18-20H,11-13H2,1-2H3,(H,23,24)/t18-,19+,20+/m1/s1
• InChIKey: UNOYPCHRRPDCSY-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(pyridin-3-yl)oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2-methylpropyl)-6-(pyridin-3-yl)oxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6S*)-2-isobutyl-6-pyridin-3-yltetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1888678
• LogD (pH = 7.4): 3.2452207
• Log P: 3.2460012
• Molar Refractivity: 98.7269 cm^3
• Polarizability: 38.390163 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.53
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5