N-[(2S,4R,6S)-2-[2-(methoxymethyl)pyrimidin-5-yl]-6-(2-methylpropyl)oxan-4-yl]benzamide

• ChemBase ID: 564316
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)CC(C)C)c1cnc(nc1)COC)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)[C@@H]1C[C@@H](C[C@@H](O1)CC(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-15(2)9-19-10-18(25-22(26)16-7-5-4-6-8-16)11-20(28-19)17-12-23-21(14-27-3)24-13-17/h4-8,12-13,15,18-20H,9-11,14H2,1-3H3,(H,25,26)/t18-,19+,20+/m1/s1
• InChIKey: WLGGIELGJJGTQX-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-[2-(methoxymethyl)pyrimidin-5-yl]-6-(2-methylpropyl)oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-[2-(methoxymethyl)pyrimidin-5-yl]-6-(2-methylpropyl)oxan-4-yl]benzamide
• Synonyms: N-{(2S*,4R*,6S*)-2-isobutyl-6-[2-(methoxymethyl)pyrimidin-5-yl]tetrahydro-2H-pyran-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.671066
• LogD (pH = 7.4): 2.671067
• Log P: 2.6710672
• Molar Refractivity: 108.6259 cm^3
• Polarizability: 41.87111 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.15
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7