N-(prop-2-en-1-yl)-3-propanamido-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 530278
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C(=O)(N(Cc1cnccc1)CC=C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NC(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-3-11-22(14-15-7-6-10-20-13-15)19(24)16-8-5-9-17(12-16)21-18(23)4-2/h3,5-10,12-13H,1,4,11,14H2,2H3,(H,21,23)
• InChIKey: KSZZTNWCKBEWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-3-propanamido-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-(prop-2-en-1-yl)-3-propanamido-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-allyl-3-(propionylamino)-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3752832
• LogD (pH = 7.4): 2.4465256
• Log P: 2.447535
• Molar Refractivity: 96.0381 cm^3
• Polarizability: 35.695427 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -2.04
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7