1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase ID: 830088
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1CCCC1)c1cc(c(NC(=O)NCc2noc(c2)CC(C)C)cc1)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)10-18-12-17(24-28-18)13-22-21(27)23-19-7-6-16(11-15(19)3)20(26)25-8-4-5-9-25/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3,(H2,22,23,27)
• InChIKey: HRMVZKVSBVJRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.060458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9424586
• LogD (pH = 7.4): 2.9424589
• Log P: 2.9424598
• Molar Refractivity: 110.3041 cm^3
• Polarizability: 40.46316 Å^3
• Polar Surface Area: 87.47 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: 2.17
• LOG S: -3.86
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6