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

• ChemBase ID: 697160
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H22N4O4/c25-19-13-28-18-9-15(5-6-17(18)23-19)22-20(26)24-8-2-4-16(11-24)27-12-14-3-1-7-21-10-14/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,22,26)(H,23,25)
• InChIKey: ZTHMMCIANDSWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.971372
• LogD (pH = 7.4): 1.0306724
• Log P: 1.0315206
• Molar Refractivity: 104.8686 cm^3
• Polarizability: 39.074436 Å^3
• Polar Surface Area: 92.79 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: -0.06
• LOG S: -1.95
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4