1-[3-(3,4-difluorophenyl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 510070
• 分子式: C18H17F2NO2
• 平均质量: 317.3298864
• 单一同位素质量: 317.12273523
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1ccc(c(c1)F)F)N1CCOCC1
• InChI: InChI=1S/C18H17F2NO2/c1-12(22)13-3-5-18(21-6-8-23-9-7-21)15(10-13)14-2-4-16(19)17(20)11-14/h2-5,10-11H,6-9H2,1H3
• InChIKey: HJKURSYFPVCSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-(3',4'-difluoro-6-morpholin-4-ylbiphenyl-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.504412
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3530645
• LogD (pH = 7.4): 3.353066
• Log P: 3.353066
• 摩尔折射率: 85.5329 cm^3
• 极化性: 32.784023 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.87
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3