N-[(2S,4R,6S)-2-ethyl-6-[1-(2-methoxyethyl)-1H-imidazol-2-yl]oxan-4-yl]benzamide

• ChemBase ID: 350976
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)CC)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1[C@@H]1C[C@@H](C[C@@H](O1)CC)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-3-17-13-16(22-20(24)15-7-5-4-6-8-15)14-18(26-17)19-21-9-10-23(19)11-12-25-2/h4-10,16-18H,3,11-14H2,1-2H3,(H,22,24)/t16-,17+,18+/m1/s1
• InChIKey: RYIVZZDEFMEQFR-SQNIBIBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-ethyl-6-[1-(2-methoxyethyl)-1H-imidazol-2-yl]oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-ethyl-6-[1-(2-methoxyethyl)imidazol-2-yl]oxan-4-yl]benzamide
• Synonyms: N-{(2S*,4R*,6S*)-2-ethyl-6-[1-(2-methoxyethyl)-1H-imidazol-2-yl]tetrahydro-2H-pyran-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6760857
• LogD (pH = 7.4): 2.0084665
• Log P: 2.015672
• Molar Refractivity: 100.0313 cm^3
• Polarizability: 38.562458 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.43
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7