methyl (2S)-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-2-phenylacetate

• ChemBase ID: 554375
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(N[C@H](C(=O)OC)c1ccccc1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H21NO4/c1-14(2)13-25-17-12-8-7-11-16(17)19(22)21-18(20(23)24-3)15-9-5-4-6-10-15/h4-12,18H,1,13H2,2-3H3,(H,21,22)/t18-/m0/s1
• InChIKey: VLYROINMNTUAGK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-({2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4248087
• LogD (pH = 7.4): 3.4248087
• Log P: 3.4248087
• Molar Refractivity: 95.1526 cm^3
• Polarizability: 36.841087 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -4.95
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8