N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 533973
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-6-8-20-18(12-14)21-9-10-22-19(23)16-7-11-24-17-5-3-2-4-15(17)13-16/h2-6,8,12,16H,7,9-11,13H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DASKUKLKMGJMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.479524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1919194
• LogD (pH = 7.4): 2.2547753
• Log P: 2.5487838
• Molar Refractivity: 95.4722 cm^3
• Polarizability: 35.971657 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.83
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5