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

• ChemBase编号: 463195
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: n1c(CC(=O)NC(C2=CCCCC2)C)csc1C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N2OS/c1-10(12-6-4-3-5-7-12)15-14(17)8-13-9-18-11(2)16-13/h6,9-10H,3-5,7-8H2,1-2H3,(H,15,17)
• InChIKey: BITVTGGROQNPFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.39731
• LogD (pH = 7.4): 2.398651
• Log P: 2.398668
• 摩尔折射率: 74.2984 cm^3
• 极化性: 28.516628 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: 2.26
• LOG S: -3.06
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4