1-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 464393
• Molecular Formular: C18H30N2O2S2
• Molecular Mass: 370.573
• Monoisotopic Mass: 370.17487021
• SMILES: N1(CC(COc2c(CNCCCSC)cccc2)O)CCSCC1
• Canonical SMILES: CSCCCNCc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C18H30N2O2S2/c1-23-10-4-7-19-13-16-5-2-3-6-18(16)22-15-17(21)14-20-8-11-24-12-9-20/h2-3,5-6,17,19,21H,4,7-15H2,1H3
• InChIKey: DVQDKJBGCWZOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-({[3-(methylthio)propyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2514586
• LogD (pH = 7.4): -0.16872446
• Log P: 2.131628
• Molar Refractivity: 106.9482 cm^3
• Polarizability: 42.16924 Å^3
• Polar Surface Area: 44.73 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: 2.6
• LOG S: -2.85
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10