ethyl 2-{2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 761062
• 分子式: C19H19ClN2O4S
• 平均质量: 406.88316
• 单一同位素质量: 406.07540578
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C19H19ClN2O4S/c1-4-25-19(24)14-9-27-15(22-14)5-6-21-18(23)16-11(3)12-7-10(2)8-13(20)17(12)26-16/h7-9H,4-6H2,1-3H3,(H,21,23)
• InChIKey: HEBZNFBELNPDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(2-{[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]amino}ethyl)-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.101065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.997154
• LogD (pH = 7.4): 3.9971545
• Log P: 3.9971545
• 摩尔折射率: 103.8882 cm^3
• 极化性: 40.371155 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.21
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5