methyl 3-{[2-(2-methoxy-2-oxoethyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]methyl}benzoate

• ChemBase ID: 333514
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C20H19NO6/c1-25-18(22)11-17-19(23)21(15-8-3-4-9-16(15)27-17)12-13-6-5-7-14(10-13)20(24)26-2/h3-10,17H,11-12H2,1-2H3
• InChIKey: RUHUJKYVDSKZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4194765
• LogD (pH = 7.4): 2.4194765
• Log P: 2.4194765
• Molar Refractivity: 95.8773 cm^3
• Polarizability: 37.342636 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7