3-(3-{[(1-benzylpyrrolidin-3-yl)carbamoyl]amino}phenyl)-N-methylpropanamide

• ChemBase ID: 699121
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)11-10-17-8-5-9-19(14-17)24-22(28)25-20-12-13-26(16-20)15-18-6-3-2-4-7-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: VWQYNWKGMWTFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(1-benzylpyrrolidin-3-yl)carbamoyl]amino}phenyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(3-{[(1-benzylpyrrolidin-3-yl)carbamoyl]amino}phenyl)-N-methylpropanamide
• Synonyms: 3-[3-({[(1-benzylpyrrolidin-3-yl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493827
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3731805
• LogD (pH = 7.4): 1.4006916
• Log P: 2.2914567
• Molar Refractivity: 112.3202 cm^3
• Polarizability: 42.67236 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: 1.65
• LOG S: -3.38
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7