2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 619598
• Molecular Formular: C16H16ClN3O3
• Molecular Mass: 333.76954
• Monoisotopic Mass: 333.08801907
• SMILES: c1(c(cc2c(c1)OCCO2)Cl)CC(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H16ClN3O3/c1-10(13-2-3-18-9-19-13)20-16(21)7-11-6-14-15(8-12(11)17)23-5-4-22-14/h2-3,6,8-10H,4-5,7H2,1H3,(H,20,21)
• InChIKey: BYZJFCFCYONGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5960813
• LogD (pH = 7.4): 1.5960902
• Log P: 1.5961037
• Molar Refractivity: 85.0953 cm^3
• Polarizability: 32.937363 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.54
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4