2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 542551
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(sc(nc1C)C)CC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H24N2OS/c1-12(16-9-8-15-6-4-5-7-17(15)10-16)21-19(22)11-18-13(2)20-14(3)23-18/h8-10,12H,4-7,11H2,1-3H3,(H,21,22)
• InChIKey: CXERKFUXXQJFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.391191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6648166
• LogD (pH = 7.4): 3.6666732
• Log P: 3.666697
• 摩尔折射率: 94.6228 cm^3
• 极化性: 36.262863 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.79
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4