1-cyano-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 574648
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: C1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)13-4-1-5-14(9-13)26-15-12(3-2-8-23-15)10-24-16(25)17(11-22)6-7-17/h1-5,8-9H,6-7,10H2,(H,24,25)
• InChIKey: OXRGJSIFTOJHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-cyano-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.6828346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2556434
• LogD (pH = 7.4): 3.1010673
• Log P: 3.2582335
• 摩尔折射率: 86.943 cm^3
• 极化性: 32.277138 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.65
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5