N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase ID: 347523
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H26N2O3/c1-15-5-8-17(9-6-15)20(23(2)3)21(24)22-14-16-7-10-18-19(13-16)26-12-4-11-25-18/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,22,24)
• InChIKey: JZRZTAAVSMOUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.956993
• LogD (pH = 7.4): 2.5413458
• Log P: 2.8323023
• Molar Refractivity: 102.6261 cm^3
• Polarizability: 39.77124 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.81
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5