4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate hydrochloride

• ChemBase编号: 231557
• 分子式: C21H23ClN2O6S2
• 平均质量: 499.00012
• 单一同位素质量: 498.06860615
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1c(cc(/C=C\2/C(=O)N(C(=O)S2)CCN)cc1)OC.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)OC)OS(=O)(=O)c2cc(C)ccc2C)/C1=O.Cl
• InChI: InChI=1S/C21H22N2O6S2.ClH/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18;/h4-7,10-12H,8-9,22H2,1-3H3;1H/b18-12-
• InChIKey: YFILXRCIHBFSSR-UWRQUICRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate hydrochloride
• IUPAC传统名: 4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzenesulfonate hydrochloride
• 别名: 2,5-Dimethyl-benzenesulfonic acid 4-[3-(2-amino-ethyl)-2,4-dioxo-thiazolidin-5-ylidenemethyl]-2-methoxy-phenyl ester hydrochloride

登记号

• MDL号: MFCD07283037
• PubChem SID: 164287467
• PubChem CID: 16195901

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42565653
• LogD (pH = 7.4): 1.6376805
• Log P: 3.3626487
• 摩尔折射率: 120.4955 cm^3
• 极化性: 46.88618 Å^3
• 极化表面积: 116.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.75

产品相关信息

• 纯度: 95%
• 成盐信息: HCl