5-cyano-6-[4-(1-ethoxyethyl)phenyl]-2-methylpyridine-3-carboxylic acid

• ChemBase编号: 638882
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(c(nc(c(c1)C#N)c1ccc(cc1)C(OCC)C)C)C(=O)O
• Canonical SMILES: CCOC(c1ccc(cc1)c1nc(C)c(cc1C#N)C(=O)O)C
• InChI: InChI=1S/C18H18N2O3/c1-4-23-12(3)13-5-7-14(8-6-13)17-15(10-19)9-16(18(21)22)11(2)20-17/h5-9,12H,4H2,1-3H3,(H,21,22)
• InChIKey: KZRPZGZXYBIZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-6-[4-(1-ethoxyethyl)phenyl]-2-methylpyridine-3-carboxylic acid
• IUPAC传统名: 5-cyano-6-[4-(1-ethoxyethyl)phenyl]-2-methylpyridine-3-carboxylic acid
• 别名: 5-cyano-6-[4-(1-ethoxyethyl)phenyl]-2-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5438187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1317705
• LogD (pH = 7.4): -0.27949053
• Log P: 3.082858
• 摩尔折射率: 86.9691 cm^3
• 极化性: 34.35832 Å^3
• 极化表面积: 83.21 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.26
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5