2-[4-chloro-2-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 560406
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(c(OCC(=O)O)ccc(c1)Cl)CN(CCc1ccncc1)C
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(=O)O)CCc1ccncc1
• InChI: InChI=1S/C17H19ClN2O3/c1-20(9-6-13-4-7-19-8-5-13)11-14-10-15(18)2-3-16(14)23-12-17(21)22/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,21,22)
• InChIKey: KHJOCTMIJVRAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)phenoxyacetic acid
• 别名: (4-chloro-2-{[methyl(2-pyridin-4-ylethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3265092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26107356
• LogD (pH = 7.4): -0.115382574
• Log P: -0.09357709
• 摩尔折射率: 89.164 cm^3
• 极化性: 34.580933 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8