N,N-dimethyl-N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanediamide

• ChemBase编号: 623538
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: C(c1cc(Oc2c(CNC(=O)CCC(=O)N(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)CCC(=O)N(C)C
• InChI: InChI=1S/C19H20F3N3O3/c1-25(2)17(27)9-8-16(26)24-12-13-5-4-10-23-18(13)28-15-7-3-6-14(11-15)19(20,21)22/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,26)
• InChIKey: CHYGQHYMOPVLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanediamide
• IUPAC传统名: N,N-dimethyl-N'-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)succinamide
• 别名: N,N-dimethyl-N'-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.606435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1379886
• LogD (pH = 7.4): 2.138053
• Log P: 2.138054
• 摩尔折射率: 96.8552 cm^3
• 极化性: 36.20292 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7