2-(2,3-dihydro-1,4-benzodioxin-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 735698
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(C(NC(=O)c2c3c(OCCO3)ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc2c1OCCO2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H17N3O5/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)10-4-3-5-11-14(10)24-7-6-23-11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: NIGRAKGKCMGERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-5-ylformamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: [(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.808125
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7867111
• LogD (pH = 7.4): -2.8548582
• Log P: -0.1104854
• Molar Refractivity: 84.8616 cm^3
• Polarizability: 31.716047 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.94
• LOG S: -2.42
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4