(3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one

• ChemBase ID: 848854
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: c1(c(cc(cc1OCC)CN[C@@H]1C(=O)NCCCC1)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H25ClN2O3/c1-3-9-24-17-14(19)10-13(11-16(17)23-4-2)12-21-15-7-5-6-8-20-18(15)22/h3,10-11,15,21H,1,4-9,12H2,2H3,(H,20,22)/t15-/m0/s1
• InChIKey: UNZDCUCURGHOQB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-{[4-(allyloxy)-3-chloro-5-ethoxybenzyl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.6393 cm^3
• Polarizability: 37.43996 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.029249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3019737
• LogD (pH = 7.4): 2.0335016
• Log P: 2.8653936

供应商提供(Chembridge)

• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.51