2-(2-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 829991
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(Cc1c(OCC(=O)O)cccc1)(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1OCC(=O)O)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N2O3/c1-3-15(2)21(12-16-7-6-10-20-11-16)13-17-8-4-5-9-18(17)24-14-19(22)23/h4-11,15H,3,12-14H2,1-2H3,(H,22,23)
• InChIKey: IDEDYBUNNPKNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}phenoxyacetic acid
• 别名: (2-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.526075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30607477
• LogD (pH = 7.4): 0.2628758
• Log P: 0.30733773
• 摩尔折射率: 93.2956 cm^3
• 极化性: 36.460644 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: 2.82
• LOG S: -4.78
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9