N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase ID: 561871
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CCN(Cc3occc3)CC1)cc2)C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C20H24N4O4/c1-14-19(25)22(2)17-12-15(5-6-18(17)28-14)21-20(26)24-9-7-23(8-10-24)13-16-4-3-11-27-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,21,26)
• InChIKey: MONPRRLGGDUIAE-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-(furan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• Synonyms: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(2-furylmethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20441295
• LogD (pH = 7.4): 1.1277546
• Log P: 1.1708006
• Molar Refractivity: 104.8216 cm^3
• Polarizability: 39.51305 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -3.11
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3