2-({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 733105
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1NCC(=O)O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-4-20(13-9-10-24-18(2,3)11-13)17(23)14-7-5-6-8-15(14)19-12-16(21)22/h5-8,13,19H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: WZJUHCWLHHLBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.056166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43064833
• LogD (pH = 7.4): -1.2383972
• Log P: 1.8871454
• Molar Refractivity: 93.4893 cm^3
• Polarizability: 35.06134 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.77
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6