1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 618214
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: N1(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCOCC1
• InChI: InChI=1S/C19H30N2O4S/c1-23-19-12-16(13-20-4-8-24-9-5-20)2-3-18(19)25-15-17(22)14-21-6-10-26-11-7-21/h2-3,12,17,22H,4-11,13-15H2,1H3
• InChIKey: XBNAQZJVXAIOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -2.01
• Polar Surface Area: 54.4 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.078799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8655692
• LogD (pH = 7.4): 0.608065
• Log P: 1.130268
• Molar Refractivity: 105.9433 cm^3
• Polarizability: 41.592773 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8