N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methylazepane-2-carboxamide

• ChemBase ID: 623135
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H26N2O3/c1-20-9-4-2-3-6-15(20)18(21)19-13-14-7-8-16-17(12-14)23-11-5-10-22-16/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,19,21)
• InChIKey: UFLSVZGBTFGQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methylazepane-2-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75763464
• LogD (pH = 7.4): 1.0164684
• Log P: 1.8893427
• Molar Refractivity: 89.7153 cm^3
• Polarizability: 35.054333 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.31
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3