3-[4-({[(2S)-1-hydroxypropan-2-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 316695
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C(=O)(Nc1ccc(CCC(=O)N(C)C)cc1)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Nc1ccc(cc1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C15H23N3O3/c1-11(10-19)16-15(21)17-13-7-4-12(5-8-13)6-9-14(20)18(2)3/h4-5,7-8,11,19H,6,9-10H2,1-3H3,(H2,16,17,21)/t11-/m0/s1
• InChIKey: ZWJYZPDJNKHJEV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({[(2S)-1-hydroxypropan-2-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-[4-({[(2S)-1-hydroxypropan-2-yl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• Synonyms: 3-{4-[({[(1S)-2-hydroxy-1-methylethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526626
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5502862
• LogD (pH = 7.4): 0.5502859
• Log P: 0.5502862
• Molar Refractivity: 82.7297 cm^3
• Polarizability: 31.077234 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.24
• LOG S: -2.85
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6