2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)acetamide

• ChemBase编号: 439016
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: n1c(scc1CC(=O)N(Cc1c2ncccc2ccc1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C18H19N3OS2/c1-3-23-18-20-15(12-24-18)10-16(22)21(2)11-14-7-4-6-13-8-5-9-19-17(13)14/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: WWTBDPXJMUHCOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.726672
• LogD (pH = 7.4): 3.743453
• Log P: 3.7436717
• 摩尔折射率: 99.3815 cm^3
• 极化性: 39.63904 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6