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

• ChemBase编号: 517285
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: [C@H]1(C[C@@H]1CCC)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-2-5-13-10-17(13)18(26)25-12-14-6-4-9-24-19(14)27-16-8-3-7-15(11-16)20(21,22)23/h3-4,6-9,11,13,17H,2,5,10,12H2,1H3,(H,25,26)/t13-,17+/m0/s1
• InChIKey: SGUBTRIUYMZCPM-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.628669
• LogD (pH = 7.4): 4.628733
• Log P: 4.628734
• 摩尔折射率: 95.4961 cm^3
• 极化性: 36.00604 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7