N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)-1,4-dioxane-2-carboxamide

• ChemBase ID: 774593
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)C(C)C)C1OCCOC1
• Canonical SMILES: CC(N(C(=O)C1COCCO1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C15H20ClNO3/c1-11(2)17(9-12-5-3-4-6-13(12)16)15(18)14-10-19-7-8-20-14/h3-6,11,14H,7-10H2,1-2H3
• InChIKey: YMJVCXGDZLMCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(propan-2-yl)-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-isopropyl-1,4-dioxane-2-carboxamide
• Synonyms: N-(2-chlorobenzyl)-N-isopropyl-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.045708
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3382988
• LogD (pH = 7.4): 2.3382988
• Log P: 2.3382988
• Molar Refractivity: 78.1173 cm^3
• Polarizability: 30.658104 Å^3
• Polar Surface Area: 38.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -3.59
• Polar Surface Area: 38.77 Å^2