2-(2-hydroxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 518574
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: N(C(=O)COc1c(O)cccc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)COc1ccccc1O
• InChI: InChI=1S/C18H21NO4S/c20-16-5-1-2-6-17(16)23-12-18(21)19(10-14-7-9-24-13-14)11-15-4-3-8-22-15/h1-2,5-7,9,13,15,20H,3-4,8,10-12H2
• InChIKey: PPQAYSCODPTGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.925738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.55389
• LogD (pH = 7.4): 2.5526223
• Log P: 2.5539062
• 摩尔折射率: 92.1754 cm^3
• 极化性: 35.78761 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7