ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]cyclobutane-1-carboxylate

• ChemBase编号: 352556
• 分子式: C13H18N2O3S
• 平均质量: 282.35862
• 单一同位素质量: 282.10381345
• SMILES: n1c(CC(=O)NC2(C(=O)OCC)CCC2)csc1C
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H18N2O3S/c1-3-18-12(17)13(5-4-6-13)15-11(16)7-10-8-19-9(2)14-10/h8H,3-7H2,1-2H3,(H,15,16)
• InChIKey: UHODWFYFZFMMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 11.789791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.313043
• LogD (pH = 7.4): 1.3143682
• Log P: 1.314401
• 摩尔折射率: 70.8159 cm^3
• 极化性: 27.764755 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.2
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6