N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 427283
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H25N5O3/c1-23-17-13-15(6-7-18(17)28-14-19(23)26)22-20(27)25-11-3-2-5-16(25)8-12-24-10-4-9-21-24/h4,6-7,9-10,13,16H,2-3,5,8,11-12,14H2,1H3,(H,22,27)
• InChIKey: MTRHYINGIYPZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.668401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1697347
• LogD (pH = 7.4): 1.169869
• Log P: 1.1698709
• Molar Refractivity: 116.9441 cm^3
• Polarizability: 39.76689 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.21
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4