N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 328921
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(NCc1cc2c(OCCCO2)cc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H27NO4/c1-22(2,25)10-9-16-5-3-6-18(13-16)21(24)23-15-17-7-8-19-20(14-17)27-12-4-11-26-19/h3,5-8,13-14,25H,4,9-12,15H2,1-2H3,(H,23,24)
• InChIKey: ALRJLLAAYUFREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8741865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0081592
• LogD (pH = 7.4): 3.0081594
• Log P: 3.0081594
• Molar Refractivity: 105.6974 cm^3
• Polarizability: 40.49015 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.76
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6