5-chloro-2-fluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 386347
• 分子式: C15H14ClFN2O
• 平均质量: 292.7358632
• 单一同位素质量: 292.07786898
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N(C(c1cnccc1)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(C(c1cccnc1)C)C)F
• InChI: InChI=1S/C15H14ClFN2O/c1-10(11-4-3-7-18-9-11)19(2)15(20)13-8-12(16)5-6-14(13)17/h3-10H,1-2H3
• InChIKey: JGCSFLZIXNVWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-fluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-fluoro-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8724997
• LogD (pH = 7.4): 2.9404035
• Log P: 2.9413605
• 摩尔折射率: 76.8255 cm^3
• 极化性: 28.936436 Å^3
• 极化表面积: 33.2 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: 1.44
• LOG S: -1.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3