2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid

• ChemBase ID: 817649
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1c(cc([nH]1)COC)CN(C(c1cc2c(OCCO2)cc1)C(=O)O)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(c1ccc2c(c1)OCCO2)C(=O)O)C
• InChI: InChI=1S/C17H21N3O5/c1-20(9-12-8-13(10-23-2)19-18-12)16(17(21)22)11-3-4-14-15(7-11)25-6-5-24-14/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: OOAAJEDENUBCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3897293
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3234341
• LogD (pH = 7.4): -2.3610842
• Log P: -1.1002626
• Molar Refractivity: 90.6104 cm^3
• Polarizability: 34.871124 Å^3
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.45
• LOG S: -5.04
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 7