4-phenyl-N-{2-[3-(thiomorpholin-4-ylmethyl)phenoxy]propyl}benzamide

• ChemBase ID: 339064
• Molecular Formular: C27H30N2O2S
• Molecular Mass: 446.6043
• Monoisotopic Mass: 446.20279921
• SMILES: C(=O)(NCC(Oc1cc(CN2CCSCC2)ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCSCC1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c1-21(31-26-9-5-6-22(18-26)20-29-14-16-32-17-15-29)19-28-27(30)25-12-10-24(11-13-25)23-7-3-2-4-8-23/h2-13,18,21H,14-17,19-20H2,1H3,(H,28,30)
• InChIKey: HGIANZMUWDPQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.756447
• LogD (pH = 7.4): 4.492832
• Log P: 5.0579677
• Molar Refractivity: 134.0431 cm^3
• Polarizability: 53.033035 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.53
• LOG S: -6.31
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8