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

• ChemBase编号: 824310
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(CN(C2CCSCC2)C)cc(c2ncccc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C1CCSCC1)C)c1ccccn1
• InChI: InChI=1S/C20H24N2O3S/c1-22(17-7-10-26-11-8-17)13-16-12-15(18-4-2-3-9-21-18)5-6-19(16)25-14-20(23)24/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: XSTRDCLZAFSBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(thian-4-yl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(thian-4-yl)amino]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3501256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1365484
• LogD (pH = 7.4): 0.16142784
• Log P: 0.16739039
• 摩尔折射率: 104.2089 cm^3
• 极化性: 41.995075 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.12
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7