3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 747691
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H25N5O3/c23-16(18-9-11-21-10-4-12-25-17(21)24)20-15-7-8-19-22(15)13-14-5-2-1-3-6-14/h1-2,7-8,14H,3-6,9-13H2,(H2,18,20,23)
• InChIKey: ZPEVAIPJGCRVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1237977
• LogD (pH = 7.4): 1.1238629
• Log P: 1.1238642
• Molar Refractivity: 106.323 cm^3
• Polarizability: 35.434086 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.47
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6