1-{4-[(butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 563228
• Molecular Formular: C19H32N2O3S
• Molecular Mass: 368.53398
• Monoisotopic Mass: 368.21336389
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCC)OC)O)CCSCC1
• Canonical SMILES: CCCCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H32N2O3S/c1-3-4-7-20-13-16-5-6-18(19(12-16)23-2)24-15-17(22)14-21-8-10-25-11-9-21/h5-6,12,17,20,22H,3-4,7-11,13-15H2,1-2H3
• InChIKey: RBEQUUHLFWVQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-{4-[(butylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1134832
• LogD (pH = 7.4): -0.44990245
• Log P: 2.2896194
• Molar Refractivity: 105.4477 cm^3
• Polarizability: 41.623806 Å^3
• Polar Surface Area: 53.96 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: 2.75
• LOG S: -2.42
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8