methyl 2-(4-{[bis(prop-2-en-1-yl)carbamoyl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

• ChemBase ID: 422649
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1C(=O)C(CC(=O)OC)Oc2c1cccc2)CC=C
• InChI: InChI=1S/C19H22N2O5/c1-4-10-20(11-5-2)17(22)13-21-14-8-6-7-9-15(14)26-16(19(21)24)12-18(23)25-3/h4-9,16H,1-2,10-13H2,3H3
• InChIKey: VQKMXBUCHLWMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[bis(prop-2-en-1-yl)carbamoyl]methyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{[bis(prop-2-en-1-yl)carbamoyl]methyl}-3-oxo-2H-1,4-benzoxazin-2-yl)acetate
• Synonyms: methyl {4-[2-(diallylamino)-2-oxoethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19618
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2724189
• LogD (pH = 7.4): 1.2724189
• Log P: 1.2724189
• Molar Refractivity: 95.265 cm^3
• Polarizability: 36.93683 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -4.0
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9