N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 448241
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(nccs1)C(N(C(=O)COc1c(c(ccc1C)C)C)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H22N2O2S/c1-11-6-7-12(2)16(13(11)3)21-10-15(20)19(5)14(4)17-18-8-9-22-17/h6-9,14H,10H2,1-5H3
• InChIKey: YUMAGZKFTVLGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.522541
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.499261
• LogD (pH = 7.4): 3.4994261
• Log P: 3.499428
• 摩尔折射率: 88.9869 cm^3
• 极化性: 34.089455 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.13
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5