N-[(2S,4R,6S)-2-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase ID: 520187
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C22H26N4O2/c1-15(27)23-18-13-19(10-8-16-6-4-3-5-7-16)28-22(14-18)17-9-11-21-20(12-17)24-25-26(21)2/h3-7,9,11-12,18-19,22H,8,10,13-14H2,1-2H3,(H,23,27)/t18-,19+,22+/m1/s1
• InChIKey: OSRFZLXKHCEBJX-DXIQSLLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(1-methyl-1,2,3-benzotriazol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9079928
• LogD (pH = 7.4): 2.9079964
• Log P: 2.9079964
• Molar Refractivity: 118.9758 cm^3
• Polarizability: 42.793144 Å^3
• Polar Surface Area: 69.04 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: 1.5
• LOG S: -3.24
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5