2-[2-chloro-6-methoxy-4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 684580
• 分子式: C16H19ClN2O4S
• 平均质量: 370.85106
• 单一同位素质量: 370.07540578
• SMILES: c1(c(cc(CN(C(c2nccs2)C)C)cc1OC)Cl)OCC(=O)O
• Canonical SMILES: COc1cc(cc(c1OCC(=O)O)Cl)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C16H19ClN2O4S/c1-10(16-18-4-5-24-16)19(2)8-11-6-12(17)15(13(7-11)22-3)23-9-14(20)21/h4-7,10H,8-9H2,1-3H3,(H,20,21)
• InChIKey: SASDZBBJAGWAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-6-methoxy-4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-chloro-6-methoxy-4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxyacetic acid
• 别名: [2-chloro-6-methoxy-4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 2.836754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.013688919
• LogD (pH = 7.4): -0.5679003
• Log P: 0.0038188512
• 摩尔折射率: 92.0584 cm^3
• 极化性: 35.970512 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.74
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8