2-(2,6-dimethoxy-4-methylphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 501036
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: c1(c(cc(cc1OC)C)OC)C(N1CCSCC1)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1C(C(=O)O)N1CCSCC1)OC
• InChI: InChI=1S/C15H21NO4S/c1-10-8-11(19-2)13(12(9-10)20-3)14(15(17)18)16-4-6-21-7-5-16/h8-9,14H,4-7H2,1-3H3,(H,17,18)
• InChIKey: KWKSUFVTOMYKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)(thiomorpholin-4-yl)acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2604548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5374528
• LogD (pH = 7.4): -0.6744227
• Log P: -0.53596437
• 摩尔折射率: 83.7583 cm^3
• 极化性: 32.563747 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 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: -5.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5