[(5-chlorofuran-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine

• ChemBase ID: 767285
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(oc(cc1)CN(CC1OCCOC1)C)Cl
• Canonical SMILES: CN(Cc1ccc(o1)Cl)CC1COCCO1
• InChI: InChI=1S/C11H16ClNO3/c1-13(6-9-2-3-11(12)16-9)7-10-8-14-4-5-15-10/h2-3,10H,4-8H2,1H3
• InChIKey: GFBVEUJKRJTTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorofuran-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC Traditional name: [(5-chlorofuran-2-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• Synonyms: 1-(5-chloro-2-furyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9568816
• LogD (pH = 7.4): 0.7020548
• Log P: 1.0882356
• Molar Refractivity: 61.5857 cm^3
• Polarizability: 24.274815 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -1.39
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4