4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 624696
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=C1COc2c(N1Cc1nncn1C(C)C)nccc2
• InChI: InChI=1S/C13H15N5O2/c1-9(2)18-8-15-16-11(18)6-17-12(19)7-20-10-4-3-5-14-13(10)17/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: HMYMJHGXPVXWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2891376
• LogD (pH = 7.4): -0.28876275
• Log P: -0.28875795
• Molar Refractivity: 73.2723 cm^3
• Polarizability: 27.132778 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -2.44
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3