2-[2-chloro-6-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]acetic acid

• ChemBase编号: 737068
• 分子式: C14H18ClNO4S
• 平均质量: 331.81502
• 单一同位素质量: 331.06450674
• SMILES: c1(c(cc(cc1OC)CN1CCSCC1)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(CN2CCSCC2)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C14H18ClNO4S/c1-19-12-7-10(8-16-2-4-21-5-3-16)6-11(15)14(12)20-9-13(17)18/h6-7H,2-5,8-9H2,1H3,(H,17,18)
• InChIKey: LHWGVPBYMSKADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-6-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]acetic acid
• IUPAC传统名: 2-chloro-6-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxyacetic acid
• 别名: [2-chloro-6-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8368256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67905545
• LogD (pH = 7.4): -1.2169875
• Log P: -0.66332644
• 摩尔折射率: 83.7766 cm^3
• 极化性: 32.741116 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6