N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 483149
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1ccc(CC(=O)NC)cc1)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)14-17-7-9-20(10-8-17)25-22(28)24-15-18-5-4-6-19(13-18)16-26-11-2-3-12-26/h4-10,13H,2-3,11-12,14-16H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: MBGPRPGRALTMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: N-methyl-2-{4-[({[3-(pyrrolidin-1-ylmethyl)benzyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535559
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0882399
• LogD (pH = 7.4): 0.35819298
• Log P: 2.2272358
• Molar Refractivity: 113.2172 cm^3
• Polarizability: 42.666115 Å^3
• Polar Surface Area: 73.47 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: 1.18
• LOG S: -2.98
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7