N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide

• ChemBase ID: 593039
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H29N5O3/c1-14-15(9-20(2)19-14)18-16(23)10-22-7-8-25-13-17(24,12-22)11-21-5-3-4-6-21/h9,24H,3-8,10-13H2,1-2H3,(H,18,23)
• InChIKey: CCXGQMWHPVMUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.333156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3072677
• LogD (pH = 7.4): -3.1272364
• Log P: -1.0221703
• Molar Refractivity: 108.3316 cm^3
• Polarizability: 36.899364 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -2.19
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5