(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase ID: 519441
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: c1(ncc(s1)CNCc1cc2c(OCCCO2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H22N2O2S/c1-15-5-2-3-6-18(15)21-23-14-17(26-21)13-22-12-16-7-8-19-20(11-16)25-10-4-9-24-19/h2-3,5-8,11,14,22H,4,9-10,12-13H2,1H3
• InChIKey: AUIPNYOFMJZDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC Traditional name: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• Synonyms: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6150178
• LogD (pH = 7.4): 3.3479037
• Log P: 4.1585836
• Molar Refractivity: 114.8767 cm^3
• Polarizability: 41.095333 Å^3
• Polar Surface Area: 43.38 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: 3.39
• LOG S: -3.76
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5