N-(2-methoxyphenyl)-3-[(thian-4-yl)amino]propanamide

• ChemBase ID: 587711
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N(C(=O)CCNC1CCSCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC1CCSCC1
• InChI: InChI=1S/C15H22N2O2S/c1-19-14-5-3-2-4-13(14)17-15(18)6-9-16-12-7-10-20-11-8-12/h2-5,12,16H,6-11H2,1H3,(H,17,18)
• InChIKey: ZDSUGTAZDXPBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-[(thian-4-yl)amino]propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-(thian-4-ylamino)propanamide
• Synonyms: N-(2-methoxyphenyl)-3-(tetrahydro-2H-thiopyran-4-ylamino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5574871
• LogD (pH = 7.4): -0.72887623
• Log P: 1.6514084
• Molar Refractivity: 84.671 cm^3
• Polarizability: 32.633785 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.26
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6