N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 410791
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CC=C(CC1)C)cc2)C)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C17H21N3O3/c1-11-6-8-20(9-7-11)17(22)18-13-4-5-15-14(10-13)19(3)16(21)12(2)23-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)
• InChIKey: RPBNTKWJGVODKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4266744
• LogD (pH = 7.4): 1.4266742
• Log P: 1.4266744
• Molar Refractivity: 89.1546 cm^3
• Polarizability: 33.10639 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.27
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1