4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-6-ethyl-2H-chromen-2-one

• ChemBase ID: 692425
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CNCc1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1ccc2c(c1)c(CNCc1ccc3c(c1)OCCCO3)cc(=O)o2
• InChI: InChI=1S/C22H23NO4/c1-2-15-4-6-19-18(10-15)17(12-22(24)27-19)14-23-13-16-5-7-20-21(11-16)26-9-3-8-25-20/h4-7,10-12,23H,2-3,8-9,13-14H2,1H3
• InChIKey: FHBCWCFUQNGWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-6-ethylchromen-2-one
• Synonyms: 4-{[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]methyl}-6-ethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8943212
• LogD (pH = 7.4): 2.6287143
• Log P: 3.3832371
• Molar Refractivity: 104.115 cm^3
• Polarizability: 40.250187 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -3.46
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 5