N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase ID: 410634
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)CC(CC1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11-13(17)5-4-6-14(11)18-15(21)9-16(22)20-8-7-12(10-20)19(2)3/h4-6,12H,7-10H2,1-3H3,(H,18,21)
• InChIKey: XAURDIDTFFTYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• Synonyms: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2685939
• LogD (pH = 7.4): 0.40156302
• Log P: 1.8279066
• Molar Refractivity: 89.3124 cm^3
• Polarizability: 33.754684 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4