1-[cyclohexyl(methyl)amino]-3-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 340132
• Molecular Formular: C21H36N2O2S
• Molecular Mass: 380.58774
• Monoisotopic Mass: 380.2497494
• SMILES: N(CC(COc1c(CNCCCSC)cccc1)O)(C1CCCCC1)C
• Canonical SMILES: CSCCCNCc1ccccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C21H36N2O2S/c1-23(19-10-4-3-5-11-19)16-20(24)17-25-21-12-7-6-9-18(21)15-22-13-8-14-26-2/h6-7,9,12,19-20,22,24H,3-5,8,10-11,13-17H2,1-2H3
• InChIKey: WMNVBPXXRBRNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-[2-({[3-(methylthio)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.962976
• LogD (pH = 7.4): -0.51480824
• Log P: 3.5697398
• Molar Refractivity: 112.6023 cm^3
• Polarizability: 44.643257 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -3.4
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 11