N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 678579
• Molecular Formular: C21H24ClN3O
• Molecular Mass: 369.88776
• Monoisotopic Mass: 369.16079008
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C(c1cccnc1)N1CCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O/c1-2-12-25(16-18-8-3-4-10-19(18)22)21(26)20(24-13-5-6-14-24)17-9-7-11-23-15-17/h2-4,7-11,15,20H,1,5-6,12-14,16H2
• InChIKey: AUYOBUPIMWIWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6123031
• LogD (pH = 7.4): 3.1993375
• Log P: 3.4928844
• Molar Refractivity: 106.0104 cm^3
• Polarizability: 41.06261 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -3.84
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7