3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 475579
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cc2c(NC(=O)CO2)cc1)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H23N5O3/c1-24(10-16-13-5-3-2-4-6-14(13)22-23-16)19(26)20-12-7-8-15-17(9-12)27-11-18(25)21-15/h7-9H,2-6,10-11H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: SUOYICXEXPELCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methyl-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.65736
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8770643
• LogD (pH = 7.4): 1.8771522
• Log P: 1.8771764
• Molar Refractivity: 104.0507 cm^3
• Polarizability: 37.778465 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -3.12
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3