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

• ChemBase ID: 468376
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(c(CN(C(c2cc3c(OCCO3)cc2)C)C)nccc1)C(=O)O
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-12(13-5-6-16-17(10-13)24-9-8-23-16)20(2)11-15-14(18(21)22)4-3-7-19-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: PXHYUKMUUSQVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2299945
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5946278
• LogD (pH = 7.4): -0.8703021
• Log P: -0.59485626
• Molar Refractivity: 89.1666 cm^3
• Polarizability: 34.55551 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: 2.33
• LOG S: -3.59
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5