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

• ChemBase ID: 651936
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1cc(O)ccc1)c2
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1cccc(c1)O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H22N4O3/c1-12(25)21-15-10-19(13-4-3-5-16(26)8-13)27-20(11-15)14-6-7-18-17(9-14)22-23-24(18)2/h3-9,15,19-20,26H,10-11H2,1-2H3,(H,21,25)/t15-,19-,20+/m1/s1
• InChIKey: YJGUPQGGQMVLIF-YSGRDPCXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8711387
• LogD (pH = 7.4): 1.8665411
• Log P: 1.8712013
• Molar Refractivity: 111.6007 cm^3
• Polarizability: 39.778915 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.54
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3