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

• ChemBase ID: 739541
• Molecular Formular: C14H17F2NO3
• Molecular Mass: 285.2864864
• Monoisotopic Mass: 285.11764985
• SMILES: c1(c(ccc(c1)CCC(=O)NCC1OCCOC1)F)F
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCC1COCCO1
• InChI: InChI=1S/C14H17F2NO3/c15-12-3-1-10(7-13(12)16)2-4-14(18)17-8-11-9-19-5-6-20-11/h1,3,7,11H,2,4-6,8-9H2,(H,17,18)
• InChIKey: HVVPIOMGBYIASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5519911
• LogD (pH = 7.4): 1.5519911
• Log P: 1.5519912
• Molar Refractivity: 68.9065 cm^3
• Polarizability: 26.40198 Å^3
• Polar Surface Area: 47.56 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: 0.79
• LOG S: -1.96
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5