2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

• ChemBase编号: 557601
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(c1cnc(Oc2c(cc(CN3CCCC3)cc2)OCC)cc1)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1Oc1ccc(cn1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C19H21F3N2O2/c1-2-25-17-11-14(13-24-9-3-4-10-24)5-7-16(17)26-18-8-6-15(12-23-18)19(20,21)22/h5-8,11-12H,2-4,9-10,13H2,1H3
• InChIKey: JYIZNZDBODOAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
• 别名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4312187
• LogD (pH = 7.4): 3.1885865
• Log P: 4.2744975
• 摩尔折射率: 93.7246 cm^3
• 极化性: 35.14111 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.76
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6