N-methyl-3-[3-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 546638
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1oc(cc1CCC)CNC(=O)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1cccc(c1)CCC(=O)NC
• InChI: InChI=1S/C18H24N4O3/c1-3-5-15-11-16(25-22-15)12-20-18(24)21-14-7-4-6-13(10-14)8-9-17(23)19-2/h4,6-7,10-11H,3,5,8-9,12H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: PRZIFRPWHYELAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[3-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-methyl-3-[3-({[(3-propyl-1,2-oxazol-5-yl)methyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-methyl-3-{3-[({[(3-propylisoxazol-5-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8856283
• LogD (pH = 7.4): 1.8856311
• Log P: 1.8856314
• Molar Refractivity: 96.8734 cm^3
• Polarizability: 35.960857 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 8