3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

• ChemBase ID: 341203
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(NCC1OCCOC1)CCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(CCc1ccc(c(c1)C)C)NCC1COCCO1
• InChI: InChI=1S/C16H23NO3/c1-12-3-4-14(9-13(12)2)5-6-16(18)17-10-15-11-19-7-8-20-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: YNFLVBJUKALRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• Synonyms: 3-(3,4-dimethylphenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.7
• LOG S: -2.67
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 78.5561 cm^3
• Polarizability: 30.452894 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.888806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.29343
• LogD (pH = 7.4): 2.29343
• Log P: 2.29343