2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide

• ChemBase ID: 603128
• Molecular Formular: C20H33N3O2
• Molecular Mass: 347.49492
• Monoisotopic Mass: 347.25727731
• SMILES: N(C(=O)c1ccc(CN(CCC)CCC)cc1)(C(C(=O)NC)(C)C)C
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(C(C(=O)NC)(C)C)C)CCC
• InChI: InChI=1S/C20H33N3O2/c1-7-13-23(14-8-2)15-16-9-11-17(12-10-16)18(24)22(6)20(3,4)19(25)21-5/h9-12H,7-8,13-15H2,1-6H3,(H,21,25)
• InChIKey: ZHKNCMXFFLCQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-(1-{4-[(dipropylamino)methyl]phenyl}-N-methylformamido)-N,2-dimethylpropanamide
• Synonyms: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-4-[(dipropylamino)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.371819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.554825
• LogD (pH = 7.4): 0.5908013
• Log P: 2.8675425
• Molar Refractivity: 104.0284 cm^3
• Polarizability: 39.83101 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.99
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9