2-(2H-1,3-benzodioxol-5-yl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetic acid

• ChemBase ID: 847141
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(n(ccn1)CC)CN(C(c1cc2c(OCO2)cc1)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(C(c1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C16H19N3O4/c1-3-19-7-6-17-14(19)9-18(2)15(16(20)21)11-4-5-12-13(8-11)23-10-22-12/h4-8,15H,3,9-10H2,1-2H3,(H,20,21)
• InChIKey: SXKLGDBVGSUASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl({[(1-ethylimidazol-2-yl)methyl](methyl)amino})acetic acid
• Synonyms: 1,3-benzodioxol-5-yl[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4909682
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.025259407
• LogD (pH = 7.4): -1.1126751
• Log P: 0.047220096
• Molar Refractivity: 82.7372 cm^3
• Polarizability: 32.24231 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -5.91
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6