2-[3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 702105
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CC(=O)N)NCCN1CCCC1
• InChI: InChI=1S/C15H22N4O2/c16-14(20)11-12-4-3-5-13(10-12)18-15(21)17-6-9-19-7-1-2-8-19/h3-5,10H,1-2,6-9,11H2,(H2,16,20)(H2,17,18,21)
• InChIKey: QSUAEZGXPPBJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-[3-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-[3-({[(2-pyrrolidin-1-ylethyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507177
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5327017
• LogD (pH = 7.4): -0.7844057
• Log P: 0.3563344
• Molar Refractivity: 83.1843 cm^3
• Polarizability: 31.243166 Å^3
• Polar Surface Area: 87.46 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: 0.19
• LOG S: -2.79
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6