N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 692066
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CCOCC3)ccc2)C)scnc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCOCC1)CNC(=O)c1cncs1
• InChI: InChI=1S/C18H23N3O3S/c1-14(10-20-18(22)17-11-19-13-25-17)24-16-4-2-3-15(9-16)12-21-5-7-23-8-6-21/h2-4,9,11,13-14H,5-8,10,12H2,1H3,(H,20,22)
• InChIKey: DQNVHUZLAVEQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{2-[3-(4-morpholinylmethyl)phenoxy]propyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46468607
• LogD (pH = 7.4): 1.554464
• Log P: 1.6223153
• Molar Refractivity: 97.6138 cm^3
• Polarizability: 37.472916 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.31
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7