(2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide

• ChemBase ID: 777351
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)([C@@H](NCc1cc(c(OCC(=C)C)cc1)OCC)C)N
• Canonical SMILES: CCOc1cc(CN[C@H](C(=O)N)C)ccc1OCC(=C)C
• InChI: InChI=1S/C16H24N2O3/c1-5-20-15-8-13(9-18-12(4)16(17)19)6-7-14(15)21-10-11(2)3/h6-8,12,18H,2,5,9-10H2,1,3-4H3,(H2,17,19)/t12-/m0/s1
• InChIKey: QEQIHKWGMLEXJJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide
• IUPAC Traditional name: (2S)-2-[({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]propanamide
• Synonyms: (2S)-2-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70388377
• LogD (pH = 7.4): 1.0305048
• Log P: 1.7874761
• Molar Refractivity: 82.8264 cm^3
• Polarizability: 32.585133 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.06
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9