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

• ChemBase ID: 539210
• Molecular Formular: C22H33N3O2S
• Molecular Mass: 403.58132
• Monoisotopic Mass: 403.22934831
• SMILES: n1c(csc1)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1cscn1
• InChI: InChI=1S/C22H33N3O2S/c1-25(20-8-3-2-4-9-20)14-21(26)15-27-22-10-6-5-7-18(22)13-23-12-11-19-16-28-17-24-19/h5-7,10,16-17,20-21,23,26H,2-4,8-9,11-15H2,1H3
• InChIKey: IOAKMWIUHWLYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1577113
• LogD (pH = 7.4): -0.52293044
• Log P: 3.263254
• Molar Refractivity: 114.7632 cm^3
• Polarizability: 45.167896 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: 4
• H Donor: 2
• Log P: 3.34
• LOG S: -3.32
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11