2-ethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}butanamide

• ChemBase ID: 570775
• Molecular Formular: C20H32N2O2S
• Molecular Mass: 364.54528
• Monoisotopic Mass: 364.21844927
• SMILES: C(=O)(NCC(Oc1cc(CN2CCSCC2)ccc1)C)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCC(Oc1cccc(c1)CN1CCSCC1)C)CC
• InChI: InChI=1S/C20H32N2O2S/c1-4-18(5-2)20(23)21-14-16(3)24-19-8-6-7-17(13-19)15-22-9-11-25-12-10-22/h6-8,13,16,18H,4-5,9-12,14-15H2,1-3H3,(H,21,23)
• InChIKey: FYPMRCOXXVTDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}butanamide
• IUPAC Traditional name: 2-ethyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}butanamide
• Synonyms: 2-ethyl-N-{2-[3-(4-thiomorpholinylmethyl)phenoxy]propyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3877065
• LogD (pH = 7.4): 3.1240919
• Log P: 3.6892273
• Molar Refractivity: 106.6398 cm^3
• Polarizability: 41.855022 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.83
• LOG S: -3.77
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7