N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 366313
• 分子式: C17H15F3N2O2
• 平均质量: 336.3084096
• 单一同位素质量: 336.10856239
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O2/c18-17(19,20)13-4-1-5-14(9-13)24-16-12(3-2-8-21-16)10-22-15(23)11-6-7-11/h1-5,8-9,11H,6-7,10H2,(H,22,23)
• InChIKey: IBZASWHWXRZPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4525125
• LogD (pH = 7.4): 3.4525766
• Log P: 3.4525778
• 摩尔折射率: 81.7455 cm^3
• 极化性: 30.544733 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: 2.79
• LOG S: -4.84
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5