2-[(3-{[4-(oxolan-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 679019
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCCCC1OCCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C17H24N2O4/c20-16(21)12-19-14-6-3-5-13(11-14)17(22)18-9-2-1-7-15-8-4-10-23-15/h3,5-6,11,15,19H,1-2,4,7-10,12H2,(H,18,22)(H,20,21)
• InChIKey: UPUQKBYQBXIKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[4-(oxolan-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[4-(oxolan-2-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[4-(tetrahydrofuran-2-yl)butyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.321972
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2740902
• LogD (pH = 7.4): -1.7999731
• Log P: 0.70631236
• Molar Refractivity: 88.6772 cm^3
• Polarizability: 33.22629 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.58
• LOG S: -2.89
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9