1-(azepan-1-yl)-3-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 755968
• Molecular Formular: C23H35N3O2S
• Molecular Mass: 417.6079
• Monoisotopic Mass: 417.24499838
• SMILES: n1c(c(sc1)CCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCc1scnc1C
• InChI: InChI=1S/C23H35N3O2S/c1-19-23(29-18-25-19)10-7-11-24-15-20-8-6-9-22(14-20)28-17-21(27)16-26-12-4-2-3-5-13-26/h6,8-9,14,18,21,24,27H,2-5,7,10-13,15-17H2,1H3
• InChIKey: FGDDCDNBHSHDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.07513
• LogD (pH = 7.4): -0.66191596
• Log P: 3.437473
• Molar Refractivity: 120.2004 cm^3
• Polarizability: 46.92887 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.73
• LOG S: -3.85
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11