N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase ID: 572872
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CCC(Oc3ncccn3)CC1)cc2)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C19H21N5O4/c1-23-15-4-3-13(11-16(15)27-12-17(23)25)22-19(26)24-9-5-14(6-10-24)28-18-20-7-2-8-21-18/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,22,26)
• InChIKey: AZAUGPCVPGEZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1590395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37767357
• LogD (pH = 7.4): 0.377683
• Log P: 0.37768385
• Molar Refractivity: 101.8686 cm^3
• Polarizability: 38.21516 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.82
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 3