2-[(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 644219
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C17H24N2O4/c1-19(8-5-13-6-9-23-10-7-13)17(22)14-3-2-4-15(11-14)18-12-16(20)21/h2-4,11,13,18H,5-10,12H2,1H3,(H,20,21)
• InChIKey: PNOMYLYHRYHEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{methyl[2-(oxan-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.1797 cm^3
• Polarizability: 33.226097 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 2.4156091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6167034
• LogD (pH = 7.4): -2.1831996
• Log P: 0.3539371

供应商提供(Chembridge)

• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.31