N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 534323
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O3/c24-17-10-13-9-14(3-4-16(13)21-17)20-18(25)22-6-2-8-26-15(11-22)12-23-7-1-5-19-23/h1,3-5,7,9,15H,2,6,8,10-12H2,(H,20,25)(H,21,24)
• InChIKey: CJDHZPIBZUXGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(2-oxo-1,3-dihydroindol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55424553
• LogD (pH = 7.4): 0.55437165
• Log P: 0.55437446
• Molar Refractivity: 109.5205 cm^3
• Polarizability: 36.11161 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.62
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3