6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 424209
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C19H23N5O4/c1-2-24-18(21-22-19(24)27)13-5-7-23(8-6-13)17(26)10-12-3-4-15-14(9-12)20-16(25)11-28-15/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,20,25)(H,22,27)
• InChIKey: ARUOTVFSWQAVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.475308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3498494
• LogD (pH = 7.4): 0.34951544
• Log P: 0.34985372
• Molar Refractivity: 102.2974 cm^3
• Polarizability: 38.322906 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.54
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 4