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

• ChemBase ID: 613064
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: O1[C@H](c2cnc(cc2)OC)C[C@H](NC(=O)c2ccccc2)C[C@@H]1C(C)C
• Canonical SMILES: COc1ccc(cn1)[C@@H]1C[C@@H](C[C@@H](O1)C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14(2)18-11-17(23-21(24)15-7-5-4-6-8-15)12-19(26-18)16-9-10-20(25-3)22-13-16/h4-10,13-14,17-19H,11-12H2,1-3H3,(H,23,24)/t17-,18-,19+/m1/s1
• InChIKey: AWZGKCXFYBYBHT-QRVBRYPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-(6-methoxypyridin-3-yl)-6-(propan-2-yl)oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-isopropyl-6-(6-methoxypyridin-3-yl)oxan-4-yl]benzamide
• Synonyms: N-[(2R*,4R*,6S*)-2-isopropyl-6-(6-methoxypyridin-3-yl)tetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3157628
• LogD (pH = 7.4): 3.3161674
• Log P: 3.3161726
• Molar Refractivity: 100.8256 cm^3
• Polarizability: 39.066753 Å^3
• Polar Surface Area: 60.45 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: 2.82
• LOG S: -4.19
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5