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

• ChemBase ID: 616821
• Molecular Formular: C19H32N2O4S
• Molecular Mass: 384.53338
• Monoisotopic Mass: 384.20827851
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCOC)OC)O)CCSCC1
• Canonical SMILES: COCCCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H32N2O4S/c1-23-9-3-6-20-13-16-4-5-18(19(12-16)24-2)25-15-17(22)14-21-7-10-26-11-8-21/h4-5,12,17,20,22H,3,6-11,13-15H2,1-2H3
• InChIKey: SAZKRJNDINYRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3990893
• LogD (pH = 7.4): -1.576958
• Log P: 0.9787047
• Molar Refractivity: 107.483 cm^3
• Polarizability: 42.318348 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.51
• LOG S: -1.83
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 10