N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 581900
• Molecular Formular: C22H18FN3O4
• Molecular Mass: 407.3944232
• Monoisotopic Mass: 407.12813429
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1cc2c(OCCO2)cc1)c1ncccn1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H18FN3O4/c23-15-8-14-9-16(30-20(14)17(11-15)21-24-4-1-5-25-21)12-26-22(27)13-2-3-18-19(10-13)29-7-6-28-18/h1-5,8,10-11,16H,6-7,9,12H2,(H,26,27)
• InChIKey: ZDMOEGKPFLYPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[5-fluoro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6645355
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6838293
• LogD (pH = 7.4): 2.6838396
• Log P: 2.6838398
• Molar Refractivity: 116.8143 cm^3
• Polarizability: 40.727478 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: 3.03
• LOG S: -5.45
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4