2-{5-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]-2-methoxyphenoxy}acetic acid

• ChemBase编号: 725644
• 分子式: C14H19NO6S
• 平均质量: 329.36876
• 单一同位素质量: 329.09330833
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H19NO6S/c1-20-12-3-2-11(8-13(12)21-10-14(16)17)9-15-4-6-22(18,19)7-5-15/h2-3,8H,4-7,9-10H2,1H3,(H,16,17)
• InChIKey: ANBCHQFHDZMHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-2-methoxyphenoxy}acetic acid
• IUPAC传统名: 5-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-2-methoxyphenoxyacetic acid
• 别名: {5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-2-methoxyphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3279397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.518677
• LogD (pH = 7.4): -3.7036817
• Log P: -0.6279376
• 摩尔折射率: 79.2135 cm^3
• 极化性: 32.00473 Å^3
• 极化表面积: 93.14 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: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -3.2
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6