3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase ID: 692813
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(NC(=O)CCC)cc(C(=O)NCCC2N(CCC2)C)ccc1C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C19H29N3O2/c1-4-6-18(23)21-17-13-15(9-8-14(17)2)19(24)20-11-10-16-7-5-12-22(16)3/h8-9,13,16H,4-7,10-12H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: GRPKYDXOWZSOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-butanamido-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8469114
• LogD (pH = 7.4): 0.5628443
• Log P: 2.4879673
• Molar Refractivity: 99.2609 cm^3
• Polarizability: 37.174034 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.48
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7