1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 529775
• Molecular Formular: C22H33N3O2S
• Molecular Mass: 403.58132
• Monoisotopic Mass: 403.22934831
• SMILES: n1c(scc1)CN(Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN(Cc1nccs1)C
• InChI: InChI=1S/C22H33N3O2S/c1-24(16-22-23-12-13-28-22)14-18-8-6-7-11-21(18)27-17-20(26)15-25(2)19-9-4-3-5-10-19/h6-8,11-13,19-20,26H,3-5,9-10,14-17H2,1-2H3
• InChIKey: UQAVEWSZATZHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8115788
• LogD (pH = 7.4): 1.0396721
• Log P: 3.4009838
• Molar Refractivity: 115.2077 cm^3
• Polarizability: 45.252384 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -2.58
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 10