N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide

• ChemBase ID: 780089
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(C1OCCOC1)Nc1cc(NC(=O)c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)C1OCCOC1
• InChI: InChI=1S/C19H20N2O4/c1-13-4-2-5-14(10-13)18(22)20-15-6-3-7-16(11-15)21-19(23)17-12-24-8-9-25-17/h2-7,10-11,17H,8-9,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: VYHIUSHRZWEMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methylbenzamido)phenyl]-1,4-dioxane-2-carboxamide
• Synonyms: N-{3-[(3-methylbenzoyl)amino]phenyl}-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6355965
• LogD (pH = 7.4): 2.635592
• Log P: 2.6355968
• Molar Refractivity: 96.7689 cm^3
• Polarizability: 35.77193 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.05
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4