2-(azocan-1-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 677793
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1CCCCCCC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C17H29N3OS/c1-13(17-14(2)22-15(3)18-17)19(4)16(21)12-20-10-8-6-5-7-9-11-20/h13H,5-12H2,1-4H3
• InChIKey: MACBEUGRVNMNOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.113620184
• LogD (pH = 7.4): 1.886028
• Log P: 2.8504934
• 摩尔折射率: 92.322 cm^3
• 极化性: 35.725906 Å^3
• 极化表面积: 36.44 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: 2.83
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4