ethyl 4-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase ID: 594777
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NC1CCN(C(=O)OCC)CC1)cc2)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C18H24N4O5/c1-3-26-18(25)22-8-6-12(7-9-22)19-17(24)20-13-4-5-14-15(10-13)27-11-16(23)21(14)2/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,19,20,24)
• InChIKey: NWNISKHHFXZGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-({[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]carbonyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023679547
• LogD (pH = 7.4): -0.023680065
• Log P: -0.023679536
• Molar Refractivity: 98.4719 cm^3
• Polarizability: 37.18202 Å^3
• Polar Surface Area: 100.21 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: 1.11
• LOG S: -2.89
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 4