4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase编号: 232828
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: c1(c(n(c(c1)C)c1cc2c(OCCO2)cc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C.Cl
• InChI: InChI=1S/C17H17N3O2S.ClH/c1-10-7-13(14-9-23-17(18)19-14)11(2)20(10)12-3-4-15-16(8-12)22-6-5-21-15;/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19);1H
• InChIKey: WLFKOUREAICPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC传统名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

登记号

• MDL号: MFCD07286006
• PubChem SID: 164288738
• PubChem CID: 16243148

理论计算性质

• Acid pKa: 16.668516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.453824
• LogD (pH = 7.4): 2.4675224
• Log P: 2.4677
• 摩尔折射率: 101.2135 cm^3
• 极化性: 35.992905 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.026

产品相关信息

• 纯度: 95%
• 成盐信息: HCl