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

• ChemBase ID: 693453
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N(C(c1cc2c(OCCO2)cc1)C(=O)O)(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C(=O)O)Cc1ccncc1C
• InChI: InChI=1S/C18H20N2O4/c1-12-10-19-6-5-14(12)11-20(2)17(18(21)22)13-3-4-15-16(9-13)24-8-7-23-15/h3-6,9-10,17H,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: MHRKDNPZRACAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.92462265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6449404
• LogD (pH = 7.4): -0.6123214
• Log P: -0.5996602
• Molar Refractivity: 88.8849 cm^3
• Polarizability: 34.50386 Å^3
• Polar Surface Area: 71.89 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: 2.58
• LOG S: -4.57
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5