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

• ChemBase编号: 319182
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)CCCCCCC1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)CN1CCCCCCCC1=O)C)C)C
• InChI: InChI=1S/C18H29N3O2S/c1-13(18-14(2)24-15(3)19-18)20(4)17(23)12-21-11-9-7-5-6-8-10-16(21)22/h13H,5-12H2,1-4H3
• InChIKey: GALLVCZXXOCIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.418827
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.339877
• LogD (pH = 7.4): 2.3431203
• Log P: 2.3431618
• 摩尔折射率: 96.5485 cm^3
• 极化性: 37.2726 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4