N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 517004
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: c1(nc(sc1)C)C(=O)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1csc(n1)C)CCN(C)C
• InChI: InChI=1S/C11H19N3O2S/c1-9-12-10(8-17-9)11(16)14(6-7-15)5-4-13(2)3/h8,15H,4-7H2,1-3H3
• InChIKey: SZEHOXQQAQOGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0867407
• LogD (pH = 7.4): -1.3313407
• Log P: -0.23251142
• 摩尔折射率: 68.5183 cm^3
• 极化性: 25.961338 Å^3
• 极化表面积: 56.67 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: -1.15
• LOG S: -1.41
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6