N-methyl-N-[1-(pyridin-3-yl)propyl]-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 416952
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(c(c1F)F)F)C)c1cccnc1
• InChI: InChI=1S/C17H17F3N2O/c1-3-14(12-5-4-8-21-10-12)22(2)15(23)9-11-6-7-13(18)17(20)16(11)19/h4-8,10,14H,3,9H2,1-2H3
• InChIKey: QMKXWCGRYOOCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)propyl]-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)propyl]-2-(2,3,4-trifluorophenyl)acetamide
• 别名: N-methyl-N-(1-pyridin-3-ylpropyl)-2-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0567918
• LogD (pH = 7.4): 3.1244543
• Log P: 3.1254075
• 摩尔折射率: 81.0289 cm^3
• 极化性: 30.361536 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5