6-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 549156
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(nc(nc1Cc1cc2NC(=O)COc2cc1)C(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C20H21N5O2/c1-12(2)20-23-18(25(24-20)16-6-7-21-10-13(16)3)9-14-4-5-17-15(8-14)22-19(26)11-27-17/h4-8,10,12H,9,11H2,1-3H3,(H,22,26)
• InChIKey: DICNOKPEWLGGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.600705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1572378
• LogD (pH = 7.4): 2.6796012
• Log P: 3.1525226
• Molar Refractivity: 104.2336 cm^3
• Polarizability: 39.0126 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -4.04
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4