2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 419604
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)N(CCCN1CCCCCC1)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-21-19(25)16-17-9-7-10-18(15-17)22-20(26)23(2)11-8-14-24-12-5-3-4-6-13-24/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: JGYJBJIOPSUDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: 2-[3-({[3-(azepan-1-yl)propyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: 2-[3-({[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6551918
• LogD (pH = 7.4): -0.44865498
• Log P: 1.7527835
• Molar Refractivity: 107.0451 cm^3
• Polarizability: 40.443726 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -3.11
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7