N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide

• ChemBase ID: 444772
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(ccs1)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1sccc1C
• InChI: InChI=1S/C12H18N2O2S/c1-9-3-7-17-11(9)2-4-14-12(15)10-8-13-5-6-16-10/h3,7,10,13H,2,4-6,8H2,1H3,(H,14,15)
• InChIKey: YZPWGIQGRUHTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(3-methylthiophen-2-yl)ethyl]morpholine-2-carboxamide
• Synonyms: N-[2-(3-methyl-2-thienyl)ethyl]morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0589365
• LogD (pH = 7.4): 0.6375392
• Log P: 1.1347312
• Molar Refractivity: 67.7258 cm^3
• Polarizability: 26.350403 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -2.52
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4