N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 668305
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)c1c(C2CNCC2)cccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1NC(=O)c1ccccc1C1CCNC1)C
• InChI: InChI=1S/C21H25N3O2/c1-24(2)20(25)13-15-7-3-6-10-19(15)23-21(26)18-9-5-4-8-17(18)16-11-12-22-14-16/h3-10,16,22H,11-14H2,1-2H3,(H,23,26)
• InChIKey: DMRSDTSKPOGIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1527076
• LogD (pH = 7.4): -0.780685
• Log P: 2.0817385
• Molar Refractivity: 105.2577 cm^3
• Polarizability: 39.59506 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.82
• LOG S: -2.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5