methyl 2-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]acetate

• ChemBase ID: 658898
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c1(C(CC(=O)NCC(=O)OC)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C19H19NO5/c1-23-19(22)11-20-18(21)10-15(13-5-3-2-4-6-13)14-7-8-16-17(9-14)25-12-24-16/h2-9,15H,10-12H2,1H3,(H,20,21)
• InChIKey: ZPADEGUABAMDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]acetate
• IUPAC Traditional name: methyl 2-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanamido]acetate
• Synonyms: methyl N-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]glycinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -4.03
• Polar Surface Area: 73.86 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.316659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.14023
• LogD (pH = 7.4): 2.1402254
• Log P: 2.1402302
• Molar Refractivity: 89.9497 cm^3
• Polarizability: 35.424538 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7