2-methoxyethyl 3-(2-methylfuran-3-amido)azepane-1-carboxylate

• ChemBase ID: 718193
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: c1(C(=O)NC2CN(C(=O)OCCOC)CCCC2)c(occ1)C
• Canonical SMILES: COCCOC(=O)N1CCCCC(C1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C16H24N2O5/c1-12-14(6-8-22-12)15(19)17-13-5-3-4-7-18(11-13)16(20)23-10-9-21-2/h6,8,13H,3-5,7,9-11H2,1-2H3,(H,17,19)
• InChIKey: MUWUAISAQBDAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 3-(2-methylfuran-3-amido)azepane-1-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 3-(2-methylfuran-3-amido)azepane-1-carboxylate
• Synonyms: 2-methoxyethyl 3-[(2-methyl-3-furoyl)amino]azepane-1-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.24
• LOG S: -2.62
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 1.1153567
• LogD (pH = 7.4): 1.1153567
• Log P: 1.1153567
• Molar Refractivity: 84.4658 cm^3
• Polarizability: 32.17791 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.581234
• H Acceptors: 3
• H Donor: 1