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

• ChemBase ID: 632927
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCCn1nnnc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)CCCn1cnnn1
• InChI: InChI=1S/C15H17N5O4/c1-23-14(21)9-13-15(22)20(8-4-7-19-10-16-17-18-19)11-5-2-3-6-12(11)24-13/h2-3,5-6,10,13H,4,7-9H2,1H3
• InChIKey: XZECKBFMJLHFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.06732722
• LogD (pH = 7.4): -0.067327105
• Log P: -0.067327105
• Molar Refractivity: 95.6704 cm^3
• Polarizability: 31.756691 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.13
• LOG S: -2.58
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 7