N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 826074
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O4/c24-17-12-27-16-9-13(3-4-15(16)21-17)20-18(25)22-6-2-8-26-14(10-22)11-23-7-1-5-19-23/h1,3-5,7,9,14H,2,6,8,10-12H2,(H,20,25)(H,21,24)
• InChIKey: FOUWERULQQHTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23680899
• LogD (pH = 7.4): 0.23691376
• Log P: 0.2369382
• Molar Refractivity: 110.7607 cm^3
• Polarizability: 36.829407 Å^3
• Polar Surface Area: 97.72 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: -0.74
• LOG S: -2.59
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 3