2-methoxyethyl 2-(furan-2-yl)azepane-1-carboxylate

• ChemBase ID: 506721
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: N1(C(=O)OCCOC)C(c2occc2)CCCCC1
• Canonical SMILES: COCCOC(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C14H21NO4/c1-17-10-11-19-14(16)15-8-4-2-3-6-12(15)13-7-5-9-18-13/h5,7,9,12H,2-4,6,8,10-11H2,1H3
• InChIKey: NUUAPEYDBGPPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-(furan-2-yl)azepane-1-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-(furan-2-yl)azepane-1-carboxylate
• Synonyms: 2-methoxyethyl 2-(2-furyl)-1-azepanecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.128801
• LogD (pH = 7.4): 2.128801
• Log P: 2.128801
• Molar Refractivity: 70.3431 cm^3
• Polarizability: 27.510677 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.97
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5