N-(1-hydroxybutan-2-yl)-2-(pyridin-4-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 850401
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: N(C(=O)CSc1ccncc1)(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CSc1ccncc1)Cc1cscc1)CO
• InChI: InChI=1S/C16H20N2O2S2/c1-2-14(10-19)18(9-13-5-8-21-11-13)16(20)12-22-15-3-6-17-7-4-15/h3-8,11,14,19H,2,9-10,12H2,1H3
• InChIKey: CVAOECDMTPXUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(pyridin-4-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(pyridin-4-ylsulfanyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(pyridin-4-ylthio)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.094222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8428226
• LogD (pH = 7.4): 1.9432712
• Log P: 1.94476
• 摩尔折射率: 91.4613 cm^3
• 极化性: 35.44544 Å^3
• 极化表面积: 53.43 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: 2.3
• LOG S: -3.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8