3-(2-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

• ChemBase ID: 409458
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: n1c(c(sc1)CCN(C(=O)CCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H22N2O2S/c1-13-16(22-12-18-13)10-11-19(2)17(20)9-8-14-6-4-5-7-15(14)21-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: XPECHJJOZNHOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4737098
• LogD (pH = 7.4): 2.4740336
• Log P: 2.4740376
• Molar Refractivity: 89.1074 cm^3
• Polarizability: 34.23089 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.46
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7