1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase ID: 425619
• Molecular Formular: C17H20ClN5O3
• Molecular Mass: 377.8254
• Monoisotopic Mass: 377.12546721
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2c(OCC(=O)N2)c(c1)Cl)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2Cl)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H20ClN5O3/c1-9-12(10(2)22-21-9)4-5-23(3)17(25)19-11-6-13(18)16-14(7-11)20-15(24)8-26-16/h6-7H,4-5,8H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: ICZMGRWWDRWDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• Synonyms: N'-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.356638
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.355032
• LogD (pH = 7.4): 1.3583369
• Log P: 1.3584254
• Molar Refractivity: 101.7592 cm^3
• Polarizability: 36.774227 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.33
• LOG S: -3.94
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 4