benzyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 436161
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: n1c(scc1)CN(Cc1cc2c(OCCCO2)cc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(Cc1ccc2c(c1)OCCCO2)Cc1nccs1
• InChI: InChI=1S/C21H22N2O2S/c1-2-5-17(6-3-1)14-23(16-21-22-9-12-26-21)15-18-7-8-19-20(13-18)25-11-4-10-24-19/h1-3,5-9,12-13H,4,10-11,14-16H2
• InChIKey: LYUPEIIYYDHJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-benzyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6411302
• LogD (pH = 7.4): 3.6186833
• Log P: 3.6686404
• Molar Refractivity: 104.1841 cm^3
• Polarizability: 40.484257 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -4.14
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6