ethyl 2-{2-[2-(adamantan-1-yl)acetamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 500467
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(nc(sc1)CCNC(=O)CC12CC3CC(C2)CC(C1)C3)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N2O3S/c1-2-25-19(24)16-12-26-18(22-16)3-4-21-17(23)11-20-8-13-5-14(9-20)7-15(6-13)10-20/h12-15H,2-11H2,1H3,(H,21,23)
• InChIKey: CBNMBJRQTQYQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[2-(adamantan-1-yl)acetamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[2-(adamantan-1-yl)acetamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[(1-adamantylacetyl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.137644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9687235
• LogD (pH = 7.4): 2.9687243
• Log P: 2.9687245
• 摩尔折射率: 99.9057 cm^3
• 极化性: 39.2272 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8