1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase ID: 781737
• Molecular Formular: C16H18ClN5O3
• Molecular Mass: 363.79882
• Monoisotopic Mass: 363.10981714
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCCn1ncc(c1)C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCCCn1ncc(c1)C
• InChI: InChI=1S/C16H18ClN5O3/c1-10-7-19-22(8-10)4-2-3-18-16(24)20-11-5-12(17)15-13(6-11)21-14(23)9-25-15/h5-8H,2-4,9H2,1H3,(H,21,23)(H2,18,20,24)
• InChIKey: KCVMNSWOVRZZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[3-(4-methyl-1H-pyrazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.357832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.289337
• LogD (pH = 7.4): 1.2894145
• Log P: 1.2894616
• Molar Refractivity: 106.9653 cm^3
• Polarizability: 35.02606 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.02
• LOG S: -3.58
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5