N-(1-hydroxybutan-2-yl)-2-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 738307
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)Cc1c(OC)cccc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccccc1OC)Cc1ccsc1)CO
• InChI: InChI=1S/C18H23NO3S/c1-3-16(12-20)19(11-14-8-9-23-13-14)18(21)10-15-6-4-5-7-17(15)22-2/h4-9,13,16,20H,3,10-12H2,1-2H3
• InChIKey: PSPBSXKTRUGWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(2-methoxyphenyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(2-methoxyphenyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.847643
• LogD (pH = 7.4): 2.847643
• Log P: 2.847643
• 摩尔折射率: 92.3979 cm^3
• 极化性: 35.807495 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8