2-[(prop-2-en-1-yl)amino]-N-[1-(pyridin-4-yl)propan-2-yl]benzamide

• ChemBase ID: 428762
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C(=O)(c1c(NCC=C)cccc1)NC(Cc1ccncc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C18H21N3O/c1-3-10-20-17-7-5-4-6-16(17)18(22)21-14(2)13-15-8-11-19-12-9-15/h3-9,11-12,14,20H,1,10,13H2,2H3,(H,21,22)
• InChIKey: QMCHRYABMYSPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-N-[1-(pyridin-4-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-N-[1-(pyridin-4-yl)propan-2-yl]benzamide
• Synonyms: 2-(allylamino)-N-(1-methyl-2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9968536
• LogD (pH = 7.4): 3.1118853
• Log P: 3.113627
• Molar Refractivity: 91.0191 cm^3
• Polarizability: 33.81079 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.79
• LOG S: -2.44
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7