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

• ChemBase ID: 616181
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: c12c(OC(C2)CNC(=O)c2cc3c(OCCO3)cc2)ccc(c1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C23H20N2O4/c26-23(16-4-6-21-22(12-16)28-9-8-27-21)25-14-19-11-18-10-15(3-5-20(18)29-19)17-2-1-7-24-13-17/h1-7,10,12-13,19H,8-9,11,14H2,(H,25,26)
• InChIKey: WYGYDRRYVGTXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-{[5-(3-pyridinyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6719966
• LogD (pH = 7.4): 2.7331004
• Log P: 2.7339528
• Molar Refractivity: 107.5018 cm^3
• Polarizability: 42.57457 Å^3
• Polar Surface Area: 69.68 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: 3.54
• LOG S: -5.6
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4