4-chloro-3-[({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]-N-propylbenzamide

• ChemBase ID: 737374
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: n1oc(cc1CNC(=O)Nc1cc(C(=O)NCCC)ccc1Cl)C(C)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NCc1noc(c1)C(C)C)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-4-7-20-17(24)12-5-6-14(19)15(8-12)22-18(25)21-10-13-9-16(11(2)3)26-23-13/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,20,24)(H2,21,22,25)
• InChIKey: WRNDUQZYISWZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}carbamoyl)amino]-N-propylbenzamide
• IUPAC Traditional name: 4-chloro-3-({[(5-isopropyl-1,2-oxazol-3-yl)methyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 4-chloro-3-[({[(5-isopropylisoxazol-3-yl)methyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003025
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9163237
• LogD (pH = 7.4): 2.9163148
• Log P: 2.916325
• Molar Refractivity: 102.2246 cm^3
• Polarizability: 37.68222 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.82
• LOG S: -4.37
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 7