4-(2-methoxypyrimidine-5-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 658014
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: N1(C(=O)c2cnc(nc2)OC)c2c(OCC1)cccc2
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C14H13N3O3/c1-19-14-15-8-10(9-16-14)13(18)17-6-7-20-12-5-3-2-4-11(12)17/h2-5,8-9H,6-7H2,1H3
• InChIKey: RSXUHJCQJHXKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxypyrimidine-5-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-(2-methoxypyrimidine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-[(2-methoxy-5-pyrimidinyl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1976047
• LogD (pH = 7.4): 1.1976049
• Log P: 1.1976049
• Molar Refractivity: 72.2751 cm^3
• Polarizability: 27.341751 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.21
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2