3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 465986
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-2-3-5-18(14)25-9-8-15(12-25)11-22-21(27)23-16-6-7-17-19(10-16)28-13-20(26)24-17/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,26)(H2,22,23,27)
• InChIKey: DXWZHXNXBRHNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 3-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1503386
• LogD (pH = 7.4): 2.3677535
• Log P: 2.3713913
• Molar Refractivity: 110.3705 cm^3
• Polarizability: 40.317806 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -3.38
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4