N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 656570
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H15N3O4/c19-14-7-10(17-9-18-14)5-6-16-15(20)13-8-21-11-3-1-2-4-12(11)22-13/h1-4,7,9,13H,5-6,8H2,(H,16,20)(H,17,18,19)
• InChIKey: AFYIDVGICJQCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.697664
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0033879
• LogD (pH = 7.4): 1.0033693
• Log P: 1.003391
• Molar Refractivity: 77.3127 cm^3
• Polarizability: 29.840796 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.93
• LOG S: -1.91
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 4