5-(4-hydroxyphenyl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 541919
• 分子式: C15H14N2O2
• 平均质量: 254.28386
• 单一同位素质量: 254.1055277
• SMILES: c1(c(c(c(nc1OC)C)c1ccc(cc1)O)C)C#N
• Canonical SMILES: COc1nc(C)c(c(c1C#N)C)c1ccc(cc1)O
• InChI: InChI=1S/C15H14N2O2/c1-9-13(8-16)15(19-3)17-10(2)14(9)11-4-6-12(18)7-5-11/h4-7,18H,1-3H3
• InChIKey: QAZCPFQHJOTION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxyphenyl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 5-(4-hydroxyphenyl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• 别名: 5-(4-hydroxyphenyl)-2-methoxy-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.544927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.036859
• LogD (pH = 7.4): 3.033826
• Log P: 3.0369074
• 摩尔折射率: 73.1492 cm^3
• 极化性: 28.869473 Å^3
• 极化表面积: 66.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.19
• 极化表面积: 66.14 Å^2
• 可自由旋转的化学键: 2