2-(3-chloro-4-methoxyphenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 756147
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: N(C(c1cc(c(cc1)OC)Cl)C(=O)O)(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1Cl)C(N(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C16H17ClN2O3/c1-19(10-12-5-3-4-8-18-12)15(16(20)21)11-6-7-14(22-2)13(17)9-11/h3-9,15H,10H2,1-2H3,(H,20,21)
• InChIKey: DLLQOYZLAQJQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: (3-chloro-4-methoxyphenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9472665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06423364
• LogD (pH = 7.4): -0.2670898
• Log P: -0.063681364
• 摩尔折射率: 83.6321 cm^3
• 极化性: 32.84411 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.8
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6