6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase编号: 767911
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(Oc2c(cc(CN3CCCC3)cc2)OCC)cccc1C#N
• Canonical SMILES: CCOc1cc(ccc1Oc1cccc(n1)C#N)CN1CCCC1
• InChI: InChI=1S/C19H21N3O2/c1-2-23-18-12-15(14-22-10-3-4-11-22)8-9-17(18)24-19-7-5-6-16(13-20)21-19/h5-9,12H,2-4,10-11,14H2,1H3
• InChIKey: OPWMUYQBHBEMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC传统名: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• 别名: 6-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79549855
• LogD (pH = 7.4): 2.55289
• Log P: 3.6385956
• 摩尔折射率: 93.1005 cm^3
• 极化性: 35.959484 Å^3
• 极化表面积: 58.38 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.31
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 6