N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide

• ChemBase ID: 341315
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1nc(ccc1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cccc(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-17-14-24(13-16-12-18(26-3)8-9-20(16)27-17)11-10-22-21(25)19-7-5-6-15(2)23-19/h5-9,12,17H,4,10-11,13-14H2,1-3H3,(H,22,25)
• InChIKey: PKLMHYPDYVBALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-6-methylpyridine-2-carboxamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-6-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1406275
• LogD (pH = 7.4): 2.4260995
• Log P: 2.5424578
• Molar Refractivity: 104.6276 cm^3
• Polarizability: 40.505558 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.23
• LOG S: -3.94
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4