methyl 2-{4-[2-(benzyloxy)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase ID: 845168
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCOCc1ccccc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCOCc1ccccc1
• InChI: InChI=1S/C20H21NO5/c1-24-19(22)13-18-20(23)21(16-9-5-6-10-17(16)26-18)11-12-25-14-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
• InChIKey: YFYYSXRGFZXAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.369024
• LogD (pH = 7.4): 2.369024
• Log P: 2.369024
• Molar Refractivity: 94.8955 cm^3
• Polarizability: 37.26649 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -4.63
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8