2-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 530208
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C(=O)(NCC1OCCC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C14H18N2O4/c17-13(18)9-15-11-4-1-3-10(7-11)14(19)16-8-12-5-2-6-20-12/h1,3-4,7,12,15H,2,5-6,8-9H2,(H,16,19)(H,17,18)
• InChIKey: GBPKPEZLQZREQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3216672
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2961538
• LogD (pH = 7.4): -2.821981
• Log P: -0.31535813
• Molar Refractivity: 74.5662 cm^3
• Polarizability: 27.73199 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -1.92
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6