N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 617302
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c12n(cnn2)cccc1NC(=O)CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H22N6O3/c1-24(2)20(28)13-6-7-17-16(9-13)25(3)14(11-29-17)10-18(27)22-15-5-4-8-26-12-21-23-19(15)26/h4-9,12,14H,10-11H2,1-3H3,(H,22,27)
• InChIKey: CPHFQTSLNPSGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N,N,4-trimethyl-3-[({[1,2,4]triazolo[4,3-a]pyridin-8-yl}carbamoyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: N,N,4-trimethyl-3-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-8-ylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.431396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08480074
• LogD (pH = 7.4): 0.08496193
• Log P: 0.085002854
• Molar Refractivity: 112.6787 cm^3
• Polarizability: 40.060673 Å^3
• Polar Surface Area: 92.07 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: -0.21
• LOG S: -3.21
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4