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

• ChemBase编号: 476316
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C1(C(C1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-18(2)10-15(18)16(25)24-11-12-5-4-8-23-17(12)26-14-7-3-6-13(9-14)19(20,21)22/h3-9,15H,10-11H2,1-2H3,(H,24,25)
• InChIKey: BEANMXLKOZDRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.039579
• LogD (pH = 7.4): 4.039643
• Log P: 4.0396442
• 摩尔折射率: 90.7692 cm^3
• 极化性: 34.18336 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: 2.3
• LOG S: -3.82
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5