1-(3-methoxyphenoxy)-3-[(thian-4-yl)amino]propan-2-ol

• ChemBase ID: 855878
• Molecular Formular: C15H23NO3S
• Molecular Mass: 297.41302
• Monoisotopic Mass: 297.1398646
• SMILES: S1CCC(NCC(COc2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC1CCSCC1)O
• InChI: InChI=1S/C15H23NO3S/c1-18-14-3-2-4-15(9-14)19-11-13(17)10-16-12-5-7-20-8-6-12/h2-4,9,12-13,16-17H,5-8,10-11H2,1H3
• InChIKey: FJOCIBSNHFCDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenoxy)-3-[(thian-4-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-(3-methoxyphenoxy)-3-(thian-4-ylamino)propan-2-ol
• Synonyms: 1-(3-methoxyphenoxy)-3-(tetrahydro-2H-thiopyran-4-ylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.087996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6833017
• LogD (pH = 7.4): -0.7620475
• Log P: 1.5158252
• Molar Refractivity: 82.1244 cm^3
• Polarizability: 32.73287 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.65
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7