N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide

• ChemBase编号: 596391
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)Cc1ccncc1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c18-15-1-3-16(4-2-15)23-12-10-20(9-11-21)17(22)13-14-5-7-19-8-6-14/h1-8,21H,9-13H2
• InChIKey: ADWYZMCXFGMULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.574198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0046027
• LogD (pH = 7.4): 2.1162424
• Log P: 2.1179264
• 摩尔折射率: 94.9725 cm^3
• 极化性: 36.810997 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: 2.76
• LOG S: -2.81
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8