[2-ethoxy-5-({[(3S)-2-oxoazepan-3-yl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 471541
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(=O)NCCCC[C@@H]1NCc1cc(c(cc1)OCC)COC(=O)C
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H26N2O4/c1-3-23-17-8-7-14(10-15(17)12-24-13(2)21)11-20-16-6-4-5-9-19-18(16)22/h7-8,10,16,20H,3-6,9,11-12H2,1-2H3,(H,19,22)/t16-/m0/s1
• InChIKey: INNPPTCTKSKCLR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-({[(3S)-2-oxoazepan-3-yl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2-ethoxy-5-({[(3S)-2-oxoazepan-3-yl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2-ethoxy-5-({[(3S)-2-oxoazepan-3-yl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3676677
• LogD (pH = 7.4): 0.33373642
• Log P: 1.3615462
• Molar Refractivity: 91.176 cm^3
• Polarizability: 35.875004 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -3.31
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8