N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 434362
• Molecular Formular: C18H26ClNO3
• Molecular Mass: 339.85694
• Monoisotopic Mass: 339.16012138
• SMILES: C12(OCCC(C1)NCCOCc1ccc(Cl)cc1)CCOCC2
• Canonical SMILES: Clc1ccc(cc1)COCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H26ClNO3/c19-16-3-1-15(2-4-16)14-22-12-8-20-17-5-9-23-18(13-17)6-10-21-11-7-18/h1-4,17,20H,5-14H2
• InChIKey: NXFPTIPYCINLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2752982
• LogD (pH = 7.4): -0.4598222
• Log P: 1.9348047
• Molar Refractivity: 91.9949 cm^3
• Polarizability: 36.436573 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.16
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6