N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 559567
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H20N4O4/c25-18-12-28-17-10-14(6-7-15(17)23-18)22-20(27)24-9-3-4-13(11-24)19(26)16-5-1-2-8-21-16/h1-2,5-8,10,13H,3-4,9,11-12H2,(H,22,27)(H,23,25)
• InChIKey: SKPLQMKYJNWBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyridin-2-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2569668
• LogD (pH = 7.4): 1.2575356
• Log P: 1.257566
• Molar Refractivity: 103.6743 cm^3
• Polarizability: 38.45383 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.31
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3