2-[(2-hydroxyethyl)(methyl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 859065
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1c(scc1C)C(NC(=O)CN(CCO)C)C
• Canonical SMILES: CC(c1nc(cs1)C)NC(=O)CN(CCO)C
• InChI: InChI=1S/C11H19N3O2S/c1-8-7-17-11(12-8)9(2)13-10(16)6-14(3)4-5-15/h7,9,15H,4-6H2,1-3H3,(H,13,16)
• InChIKey: LWUAXPMJEQEPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(methyl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(2-hydroxyethyl)(methyl)amino]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: N~2~-(2-hydroxyethyl)-N~2~-methyl-N~1~-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.809684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1991296
• LogD (pH = 7.4): -0.6811762
• Log P: -0.44864902
• 摩尔折射率: 67.3173 cm^3
• 极化性: 26.153421 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.12
• LOG S: -2.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6