N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 743470
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(sc(nc1C)C)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H22N2OS/c1-10(13-7-5-4-6-8-13)17-15(18)9-14-11(2)16-12(3)19-14/h7,10H,4-6,8-9H2,1-3H3,(H,17,18)
• InChIKey: FTFOUVXTJNSOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.404408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2747467
• LogD (pH = 7.4): 2.2766035
• Log P: 2.2766273
• 摩尔折射率: 79.046 cm^3
• 极化性: 30.273884 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: 2.72
• LOG S: -3.55
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4