N-[2-(cyclohex-1-en-1-yl)ethyl]-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 607436
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(nc(sc1)C)C(=O)N(CCC1=CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C)CCC1=CCCCC1
• InChI: InChI=1S/C15H22N2OS/c1-3-17(10-9-13-7-5-4-6-8-13)15(18)14-11-19-12(2)16-14/h7,11H,3-6,8-10H2,1-2H3
• InChIKey: SZRCWBSUTCNQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-ethyl-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8710697
• LogD (pH = 7.4): 2.8710728
• Log P: 2.8710728
• 摩尔折射率: 80.2285 cm^3
• 极化性: 30.15701 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5