1-(azepan-1-yl)-3-{3-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase ID: 844510
• Molecular Formular: C23H35N3O2S
• Molecular Mass: 417.6079
• Monoisotopic Mass: 417.24499838
• SMILES: n1c(scc1CNCc1cc(OCC(CN2CCCCCC2)O)ccc1)C(C)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C23H35N3O2S/c1-18(2)23-25-20(17-29-23)14-24-13-19-8-7-9-22(12-19)28-16-21(27)15-26-10-5-3-4-6-11-26/h7-9,12,17-18,21,24,27H,3-6,10-11,13-16H2,1-2H3
• InChIKey: SHJWSSSPOWABOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-{3-[({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[(2-isopropyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3369828
• LogD (pH = 7.4): 1.6993499
• Log P: 3.8884923
• Molar Refractivity: 119.4347 cm^3
• Polarizability: 47.009953 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -4.06
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 9