N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 434263
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N(Cc1cnccc1)CC=C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-3-12-23(14-16-6-5-11-21-13-16)20(25)15-26-18-9-7-17(8-10-18)22-19(24)4-2/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,22,24)
• InChIKey: OMXFDGTZIASRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(4-{2-[allyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0380027
• LogD (pH = 7.4): 2.1092546
• Log P: 2.110264
• Molar Refractivity: 101.3297 cm^3
• Polarizability: 38.432934 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.13
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9