2-methoxyethyl N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylcarbamate

• ChemBase编号: 825484
• 分子式: C12H20N2O3S
• 平均质量: 272.3638
• 单一同位素质量: 272.11946351
• SMILES: c1(nc(sc1C)C)C(N(C(=O)OCCOC)C)C
• Canonical SMILES: COCCOC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C12H20N2O3S/c1-8(11-9(2)18-10(3)13-11)14(4)12(15)17-7-6-16-5/h8H,6-7H2,1-5H3
• InChIKey: PWMGVYUHUPXQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylcarbamate
• IUPAC传统名: 2-methoxyethyl N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylcarbamate
• 别名: 2-methoxyethyl [1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]methylcarbamate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7885346
• LogD (pH = 7.4): 1.7917657
• Log P: 1.791807
• 摩尔折射率: 70.2161 cm^3
• 极化性: 27.179224 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.85
• LOG S: -2.77
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6