2-{4-[3-(benzyloxy)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

• ChemBase ID: 619014
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)O)CCCOCc1ccccc1
• Canonical SMILES: OC(=O)CC1Oc2ccccc2N(C1=O)CCCOCc1ccccc1
• InChI: InChI=1S/C20H21NO5/c22-19(23)13-18-20(24)21(16-9-4-5-10-17(16)26-18)11-6-12-25-14-15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,22,23)
• InChIKey: NTWVOIMKGUFMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(benzyloxy)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid
• IUPAC Traditional name: {4-[3-(benzyloxy)propyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetic acid
• Synonyms: {4-[3-(benzyloxy)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.6023682
• LogD (pH = 7.4): -0.9689396
• Log P: 2.2830896
• Molar Refractivity: 94.9918 cm^3
• Polarizability: 37.017673 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.8222365
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.11
• LOG S: -4.44
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1