N,3-dimethyl-4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide

• ChemBase ID: 453417
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2c(cc(C(=O)NC)cc2)C)CC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-4-5-7-20(15)26-11-10-17(14-26)13-24-22(28)25-19-9-8-18(12-16(19)2)21(27)23-3/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,23,27)(H2,24,25,28)
• InChIKey: LDSJDMSMFDEQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N,3-dimethyl-4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide
• Synonyms: N,3-dimethyl-4-{[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101089
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9567082
• LogD (pH = 7.4): 3.174145
• Log P: 3.177761
• Molar Refractivity: 114.6197 cm^3
• Polarizability: 41.916504 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.02
• LOG S: -4.55
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5