methyl 3-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]propanoate

• ChemBase ID: 544472
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(N(C/C=C/c1ccccc1)CCO)CCC(=O)OC
• Canonical SMILES: OCCN(C(=O)CCC(=O)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-21-16(20)10-9-15(19)17(12-13-18)11-5-8-14-6-3-2-4-7-14/h2-8,18H,9-13H2,1H3/b8-5+
• InChIKey: WEGFZLSRJBGBJI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]propanoate
• Synonyms: methyl 4-{(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5736065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0321074
• LogD (pH = 7.4): 1.0321074
• Log P: 1.0321074
• Molar Refractivity: 81.1452 cm^3
• Polarizability: 31.175634 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.09
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 9