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

• ChemBase ID: 511304
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: n1nc2c(n1C)ccc([C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl)c2
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccc(cc1)Cl)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C20H21ClN4O2/c1-12(26)22-16-10-19(13-3-6-15(21)7-4-13)27-20(11-16)14-5-8-18-17(9-14)23-24-25(18)2/h3-9,16,19-20H,10-11H2,1-2H3,(H,22,26)/t16-,19-,20+/m1/s1
• InChIKey: RAQNBFXMNQZQKV-AHRSYUTCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7788076
• LogD (pH = 7.4): 2.7788112
• Log P: 2.7788112
• Molar Refractivity: 114.4246 cm^3
• Polarizability: 41.038254 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.12
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3