2-(2-hydroxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 785136
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: s1c(ccc1C)CN(C(=O)COc1c(O)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)COc1ccccc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C17H19NO3S/c1-3-10-18(11-14-9-8-13(2)22-14)17(20)12-21-16-7-5-4-6-15(16)19/h3-9,19H,1,10-12H2,2H3
• InChIKey: ZSZVFOSGECTXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(2-hydroxyphenoxy)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.925737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.644851
• LogD (pH = 7.4): 3.6435833
• Log P: 3.6448672
• 摩尔折射率: 87.9238 cm^3
• 极化性: 33.637672 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7