2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetic acid

• ChemBase ID: 486332
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(n(ccn1)CC)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(C(c1ccc2c(c1)OCCO2)C(=O)O)C
• InChI: InChI=1S/C17H21N3O4/c1-3-20-7-6-18-15(20)11-19(2)16(17(21)22)12-4-5-13-14(10-12)24-9-8-23-13/h4-7,10,16H,3,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: ZSSXKRYDTUNULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({[(1-ethylimidazol-2-yl)methyl](methyl)amino})acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5797243
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0825845
• LogD (pH = 7.4): -1.2174
• Log P: -0.061565805
• Molar Refractivity: 87.9277 cm^3
• Polarizability: 34.078163 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: 2.52
• LOG S: -5.84
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6