2-amino-6-(furan-2-yl)-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile

• ChemBase ID: 476083
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(c(c(nc(c1)c1occc1)N)C#N)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1cc(nc(c1C#N)N)c1ccco1
• InChI: InChI=1S/C20H17N3O4/c1-24-17-10-19-18(26-6-3-7-27-19)9-13(17)12-8-15(16-4-2-5-25-16)23-20(22)14(12)11-21/h2,4-5,8-10H,3,6-7H2,1H3,(H2,22,23)
• InChIKey: IGAXBEMYCUGLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(furan-2-yl)-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(furan-2-yl)-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2-furyl)-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.891169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5331628
• LogD (pH = 7.4): 2.5331697
• Log P: 2.5331697
• Molar Refractivity: 99.2139 cm^3
• Polarizability: 39.84564 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.34
• LOG S: -4.97
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3