1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 578091
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O3S/c1-14-18(25-13-20-14)7-8-19(22)21-9-10-24-17(12-21)11-15-3-5-16(23-2)6-4-15/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: XETNGQNVBXLJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 2-(4-methoxybenzyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.314971
• LogD (pH = 7.4): 2.3153002
• Log P: 2.3153043
• Molar Refractivity: 97.8957 cm^3
• Polarizability: 37.892338 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.35
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5