(3S)-3-[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]azepan-2-one

• ChemBase ID: 825108
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(nnn(c1)[C@@H]1C(=O)NCCCC1)c1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1c1nnn(c1)[C@H]1CCCCNC1=O)OC
• InChI: InChI=1S/C17H22N4O4/c1-23-11-8-14(24-2)16(15(9-11)25-3)12-10-21(20-19-12)13-6-4-5-7-18-17(13)22/h8-10,13H,4-7H2,1-3H3,(H,18,22)/t13-/m0/s1
• InChIKey: YJPNPARAKQMBAE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]azepan-2-one
• IUPAC Traditional name: (3S)-3-[4-(2,4,6-trimethoxyphenyl)-1,2,3-triazol-1-yl]azepan-2-one
• Synonyms: (3S)-3-[4-(2,4,6-trimethoxyphenyl)-1H-1,2,3-triazol-1-yl]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55906
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5373305
• LogD (pH = 7.4): 1.5373309
• Log P: 1.5373311
• Molar Refractivity: 102.163 cm^3
• Polarizability: 36.318237 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.82
• LOG S: -2.33
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 5