2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)acetic acid

• ChemBase ID: 730687
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(n2c(nc1)cccc2)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C19H19N3O4/c1-21(12-14-11-20-17-4-2-3-7-22(14)17)18(19(23)24)13-5-6-15-16(10-13)26-9-8-25-15/h2-7,10-11,18H,8-9,12H2,1H3,(H,23,24)
• InChIKey: JNCFTXVGLYHLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9545805
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4571363
• LogD (pH = 7.4): -1.1351045
• Log P: -1.1155514
• Molar Refractivity: 95.7565 cm^3
• Polarizability: 36.60331 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -6.19
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5