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

• ChemBase ID: 636161
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: n1c(csc1)CCNCc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2cscn2)ccc1OCC(CN1CCCCCCC1)O
• InChI: InChI=1S/C23H35N3O3S/c1-28-23-13-19(14-24-10-9-20-17-30-18-25-20)7-8-22(23)29-16-21(27)15-26-11-5-3-2-4-6-12-26/h7-8,13,17-18,21,24,27H,2-6,9-12,14-16H2,1H3
• InChIKey: HJAQFTQOVXRSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.417047
• LogD (pH = 7.4): -0.71825355
• Log P: 3.0458157
• Molar Refractivity: 121.5562 cm^3
• Polarizability: 47.688984 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -3.22
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10