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

• ChemBase编号: 436563
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c1-17(7-8-17)16(24)23-11-12-4-3-9-22-15(12)25-14-6-2-5-13(10-14)18(19,20)21/h2-6,9-10H,7-8,11H2,1H3,(H,23,24)
• InChIKey: CLVFKTOVNFIINX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.008527
• LogD (pH = 7.4): 4.008591
• Log P: 4.008592
• 摩尔折射率: 86.2465 cm^3
• 极化性: 32.362827 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5