N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 763941
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c12C(OCCc1cccc2)CNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-17(10-13-4-3-8-18-11-13)19-12-16-15-6-2-1-5-14(15)7-9-21-16/h1-6,8,11,16H,7,9-10,12H2,(H,19,20)
• InChIKey: NSHLAEZHFPXXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5061659
• LogD (pH = 7.4): 1.5860614
• Log P: 1.5872083
• Molar Refractivity: 80.5635 cm^3
• Polarizability: 31.15627 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -0.76
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4