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

• ChemBase ID: 373738
• Molecular Formular: C23H35N3O3S
• Molecular Mass: 433.6073
• Monoisotopic Mass: 433.239913
• SMILES: n1c(csc1C)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1csc(n1)C
• InChI: InChI=1S/C23H35N3O3S/c1-18-25-20(17-30-18)14-24-13-19-8-9-22(28-2)23(12-19)29-16-21(27)15-26-10-6-4-3-5-7-11-26/h8-9,12,17,21,24,27H,3-7,10-11,13-16H2,1-2H3
• InChIKey: QOLOXDUYPPFEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2904627
• LogD (pH = 7.4): 0.65615517
• Log P: 2.9318676
• Molar Refractivity: 121.2975 cm^3
• Polarizability: 47.688892 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.76
• LOG S: -3.46
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 9