2-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 667748
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C16H16N2O4/c1-19-13-7-10(8-14(20-2)15(13)21-3)11-5-6-18-16(22-4)12(11)9-17/h5-8H,1-4H3
• InChIKey: VXXHNIDBIIMCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(3,4,5-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2226665
• LogD (pH = 7.4): 2.2226675
• Log P: 2.2226675
• 摩尔折射率: 80.9252 cm^3
• 极化性: 32.28935 Å^3
• 极化表面积: 73.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 73.6 Å^2
• 可自由旋转的化学键: 5