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

• ChemBase编号: 351986
• 分子式: C18H13ClF3N3O
• 平均质量: 379.7635296
• 单一同位素质量: 379.06992439
• SMILES: C(c1cc(Oc2c(CNc3ncccc3Cl)cccn2)ccc1)(F)(F)F
• Canonical SMILES: Clc1cccnc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H13ClF3N3O/c19-15-7-3-8-23-16(15)25-11-12-4-2-9-24-17(12)26-14-6-1-5-13(10-14)18(20,21)22/h1-10H,11H2,(H,23,25)
• InChIKey: OBFYQNWOKVFJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.445038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8186398
• LogD (pH = 7.4): 4.9050183
• Log P: 4.9062476
• 摩尔折射率: 94.1969 cm^3
• 极化性: 34.414043 Å^3
• 极化表面积: 47.04 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: 3.52
• LOG S: -4.97
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5