N-(1-hydroxybutan-2-yl)-2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 384389
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: C(=O)(N(Cc1sccc1)C(CO)CC)Cc1ccc(cc1)O
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(cc1)O)Cc1cccs1)CO
• InChI: InChI=1S/C17H21NO3S/c1-2-14(12-19)18(11-16-4-3-9-22-16)17(21)10-13-5-7-15(20)8-6-13/h3-9,14,19-20H,2,10-12H2,1H3
• InChIKey: GDJSREVSCBMZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(4-hydroxyphenyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.497338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8341448
• LogD (pH = 7.4): 2.8307512
• Log P: 2.8341882
• 摩尔折射率: 87.6997 cm^3
• 极化性: 33.90085 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.19
• LOG S: -2.82
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7