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

• ChemBase ID: 572869
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C20H21NO5/c1-21(12-20(23)24-2)19(22)11-16(14-6-4-3-5-7-14)15-8-9-17-18(10-15)26-13-25-17/h3-10,16H,11-13H2,1-2H3
• InChIKey: GWTMATDGFTZPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3639061
• LogD (pH = 7.4): 2.3639061
• Log P: 2.3639061
• Molar Refractivity: 94.8464 cm^3
• Polarizability: 37.261166 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.74
• LOG S: -3.02
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6