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

• ChemBase ID: 818075
• Molecular Formular: C24H37N3O2S
• Molecular Mass: 431.63448
• Monoisotopic Mass: 431.26064844
• SMILES: n1c(scc1CNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C(C)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C24H37N3O2S/c1-18(2)24-26-20(17-30-24)14-25-13-19-9-7-8-12-23(19)29-16-22(28)15-27(3)21-10-5-4-6-11-21/h7-9,12,17-18,21-22,25,28H,4-6,10-11,13-16H2,1-3H3
• InChIKey: PDWDBDJXESJOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6141209
• LogD (pH = 7.4): 1.8908753
• Log P: 4.392828
• Molar Refractivity: 123.7059 cm^3
• Polarizability: 48.852596 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: 3.66
• LOG S: -4.31
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10