2-(2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 434612
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(CN(Cc2ncccc2)CC(C)C)c(OCC(=O)O)cccc1
• Canonical SMILES: CC(CN(Cc1ccccc1OCC(=O)O)Cc1ccccn1)C
• InChI: InChI=1S/C19H24N2O3/c1-15(2)11-21(13-17-8-5-6-10-20-17)12-16-7-3-4-9-18(16)24-14-19(22)23/h3-10,15H,11-14H2,1-2H3,(H,22,23)
• InChIKey: GISNNDILBRZDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2112584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3458976
• LogD (pH = 7.4): 0.12963183
• Log P: 0.34473452
• 摩尔折射率: 92.8262 cm^3
• 极化性: 36.461487 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.85
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9