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

• ChemBase编号: 739541
• 分子式: C14H17F2NO3
• 平均质量: 285.2864864
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide
• 别名: 3-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.027465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5519911
• LogD (pH = 7.4): 1.5519911
• Log P: 1.5519912
• 摩尔折射率: 68.9065 cm^3
• 极化性: 26.40198 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.96
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5