2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 314990
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(nc(cs1)C(=O)N)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H19N3O3S/c1-21-12-4-2-3-11(7-12)8-13-9-19(5-6-22-13)16-18-14(10-23-16)15(17)20/h2-4,7,10,13H,5-6,8-9H2,1H3,(H2,17,20)
• InChIKey: PWMZGKIUXOEHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[2-(3-methoxybenzyl)-4-morpholinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3575516
• LogD (pH = 7.4): 2.3575528
• Log P: 2.3575528
• Molar Refractivity: 88.4502 cm^3
• Polarizability: 33.348988 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -3.22
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5