N-[3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 634556
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(Nc1cc(OCC(=O)NCCc2ncccc2)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c1-2-17(22)21-15-7-5-8-16(12-15)24-13-18(23)20-11-9-14-6-3-4-10-19-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: WSPIAFGTELRTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[2-(pyridin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-(3-{2-oxo-2-[(2-pyridin-2-ylethyl)amino]ethoxy}phenyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -1.25
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.4298257
• LogD (pH = 7.4): 1.4732379
• Log P: 1.4738228
• Molar Refractivity: 91.4475 cm^3
• Polarizability: 34.99942 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.739363
• H Acceptors: 4