N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 698580
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C22H19N3O4/c26-22(19-13-27-17-7-1-2-8-18(17)29-19)25-12-15-11-14-5-3-6-16(20(14)28-15)21-23-9-4-10-24-21/h1-10,15,19H,11-13H2,(H,25,26)
• InChIKey: IXKFUSJIEYMZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.721002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6661606
• LogD (pH = 7.4): 2.6661727
• Log P: 2.666175
• Molar Refractivity: 115.1716 cm^3
• Polarizability: 41.244144 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -4.32
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4