methyl 2-[3-oxo-4-(pyrimidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase ID: 576395
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1ncccn1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1ncccn1
• InChI: InChI=1S/C16H15N3O4/c1-22-15(20)9-13-16(21)19(10-14-17-7-4-8-18-14)11-5-2-3-6-12(11)23-13/h2-8,13H,9-10H2,1H3
• InChIKey: UVQUCRCINLUXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-4-(pyrimidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-oxo-4-(pyrimidin-2-ylmethyl)-2H-1,4-benzoxazin-2-yl]acetate
• Synonyms: methyl [3-oxo-4-(pyrimidin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.90517557
• LogD (pH = 7.4): 0.90518075
• Log P: 0.9051808
• Molar Refractivity: 80.027 cm^3
• Polarizability: 31.145355 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -2.68
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5