2-[(3-methoxyphenyl)methyl]-4-(4-methyl-1,3-thiazole-5-carbonyl)morpholine

• ChemBase ID: 865853
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)c(ncs1)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H20N2O3S/c1-12-16(23-11-18-12)17(20)19-6-7-22-15(10-19)9-13-4-3-5-14(8-13)21-2/h3-5,8,11,15H,6-7,9-10H2,1-2H3
• InChIKey: SHSMIYDCVAMYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4-(4-methyl-1,3-thiazole-5-carbonyl)morpholine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4-(4-methyl-1,3-thiazole-5-carbonyl)morpholine
• Synonyms: 2-(3-methoxybenzyl)-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8905563
• LogD (pH = 7.4): 1.8905702
• Log P: 1.8905703
• Molar Refractivity: 89.0893 cm^3
• Polarizability: 34.029423 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.13
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3