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

• ChemBase ID: 858875
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N3O2/c1-14-13-20-8-6-17(14)21-9-10-22-19(23)16-7-11-24-18-5-3-2-4-15(18)12-16/h2-6,8,13,16H,7,9-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: ZHHVUGKMOGWTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9697431
• LogD (pH = 7.4): 1.0221207
• Log P: 1.9543263
• Molar Refractivity: 95.1587 cm^3
• Polarizability: 35.96903 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.84
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5