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

• ChemBase ID: 625582
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)(NCC1OCCOC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCC2COCCO2)ccc1OC
• InChI: InChI=1S/C16H23NO5/c1-19-14-5-3-12(9-15(14)20-2)4-6-16(18)17-10-13-11-21-7-8-22-13/h3,5,9,13H,4,6-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: RVJICDOGLYALBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9512448
• LogD (pH = 7.4): 0.9512448
• Log P: 0.9512448
• Molar Refractivity: 81.4001 cm^3
• Polarizability: 31.998335 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -1.9
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7