N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide

• ChemBase ID: 512219
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)C1OCCOC1
• Canonical SMILES: O=C(C1COCCO1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C16H22N2O3/c19-16(15-12-20-10-11-21-15)17-7-9-18-8-3-5-13-4-1-2-6-14(13)18/h1-2,4,6,15H,3,5,7-12H2,(H,17,19)
• InChIKey: CWOLFJAGISMUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,4-dioxane-2-carboxamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3600711
• LogD (pH = 7.4): 1.4063212
• Log P: 1.4069439
• Molar Refractivity: 81.064 cm^3
• Polarizability: 30.953032 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.31
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4