ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride

• ChemBase编号: 235033
• 分子式: C21H21Cl2NO2S
• 平均质量: 422.36794
• 单一同位素质量: 421.06700528
• SMILES: c12c(c(c(c(n2)CCl)C(=O)OCC)c2ccccc2)c2c(s1)CCCC2.Cl
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1c1ccccc1)c1CCCCc1s2.Cl
• InChI: InChI=1S/C21H20ClNO2S.ClH/c1-2-25-21(24)19-15(12-22)23-20-18(14-10-6-7-11-16(14)26-20)17(19)13-8-4-3-5-9-13;/h3-5,8-9H,2,6-7,10-12H2,1H3;1H
• InChIKey: FJMVVMNOWIZOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 5-(chloromethyl)-3-phenyl-8-thia-6-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene-4-carboxylate hydrochloride
• 别名: ethyl 2-(chloromethyl)-4-phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate hydrochloride

登记号

• MDL号: MFCD07308585
• PubChem SID: 164290943
• PubChem CID: 16246406

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2599764
• LogD (pH = 7.4): 6.2599783
• Log P: 6.2599783
• 摩尔折射率: 105.8689 cm^3
• 极化性: 42.285545 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.471

产品相关信息

• 纯度: 95%
• 成盐信息: HCl