2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 711901
• 分子式: C16H18ClN3O2S
• 平均质量: 351.85102
• 单一同位素质量: 351.08082551
• SMILES: n1c(cc(nc1C)CCNC(=O)CSCc1c(Cl)cccc1)O
• Canonical SMILES: O=C(NCCc1cc(O)nc(n1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O2S/c1-11-19-13(8-15(21)20-11)6-7-18-16(22)10-23-9-12-4-2-3-5-14(12)17/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: GOLBSVAGMPJPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.0066595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9880207
• LogD (pH = 7.4): 2.988023
• Log P: 2.9880335
• 摩尔折射率: 93.6823 cm^3
• 极化性: 35.877415 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7