3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide

• ChemBase ID: 411727
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1ccc(CCC(=O)N(C)C)cc1)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)Nc1ccc(cc1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-23(2)19(25)12-9-15-7-10-18(11-8-15)22-20(26)21-13-16-3-5-17(14-24)6-4-16/h3-8,10-11,24H,9,12-14H2,1-2H3,(H2,21,22,26)
• InChIKey: MZRMVPGHPJUDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• Synonyms: 3-{4-[({[4-(hydroxymethyl)benzyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7809365
• LogD (pH = 7.4): 1.7809362
• Log P: 1.7809365
• Molar Refractivity: 103.4471 cm^3
• Polarizability: 38.803333 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.96
• LOG S: -2.61
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7