N-[3-(pyrimidin-5-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 513036
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: C(=O)(Nc1cc(c2cncnc2)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1cccc(c1)c1cncnc1
• InChI: InChI=1S/C18H13N3O3/c22-18(13-4-5-16-17(7-13)24-11-23-16)21-15-3-1-2-12(6-15)14-8-19-10-20-9-14/h1-10H,11H2,(H,21,22)
• InChIKey: JWNXCPHZTUCKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrimidin-5-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[3-(pyrimidin-5-yl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(3-pyrimidin-5-ylphenyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.887019
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4120555
• LogD (pH = 7.4): 2.4120774
• Log P: 2.412079
• Molar Refractivity: 89.1589 cm^3
• Polarizability: 34.55716 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.19
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 3