2-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase编号: 598454
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: n1c(c2ccc(cc2)C(OCC)C)ccc(c1)CC(=O)O
• Canonical SMILES: CCOC(c1ccc(cc1)c1ccc(cn1)CC(=O)O)C
• InChI: InChI=1S/C17H19NO3/c1-3-21-12(2)14-5-7-15(8-6-14)16-9-4-13(11-18-16)10-17(19)20/h4-9,11-12H,3,10H2,1-2H3,(H,19,20)
• InChIKey: HWOMIWRZIMJEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}acetic acid
• IUPAC传统名: {6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}acetic acid
• 别名: {6-[4-(1-ethoxyethyl)phenyl]pyridin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6170595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7202693
• LogD (pH = 7.4): 0.048651684
• Log P: 2.3723726
• 摩尔折射率: 80.7074 cm^3
• 极化性: 32.627132 Å^3
• 极化表面积: 59.42 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.05
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 6