N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)butanediamide

• ChemBase ID: 679655
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: c1(c(NC(=O)CCC(=O)N(C2CCOCC2)C)cccc1Cl)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CCC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C17H23ClN2O3/c1-12-14(18)4-3-5-15(12)19-16(21)6-7-17(22)20(2)13-8-10-23-11-9-13/h3-5,13H,6-11H2,1-2H3,(H,19,21)
• InChIKey: LHEGLKWAGUKTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)butanediamide
• IUPAC Traditional name: N-(3-chloro-2-methylphenyl)-N'-methyl-N'-(oxan-4-yl)succinamide
• Synonyms: N'-(3-chloro-2-methylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7548804
• LogD (pH = 7.4): 1.7548805
• Log P: 1.7548807
• Molar Refractivity: 91.7514 cm^3
• Polarizability: 34.779312 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.51
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5