2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 786059
• 分子式: C15H17ClN2O2S2
• 平均质量: 356.89068
• 单一同位素质量: 356.04199747
• SMILES: n1c(scc1)CN(C(=O)CSCc1c(Cl)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)CSCc1ccccc1Cl)Cc1nccs1
• InChI: InChI=1S/C15H17ClN2O2S2/c16-13-4-2-1-3-12(13)10-21-11-15(20)18(6-7-19)9-14-17-5-8-22-14/h1-5,8,19H,6-7,9-11H2
• InChIKey: IYDGMKYTICTTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0215151
• LogD (pH = 7.4): 2.021706
• Log P: 2.0217085
• 摩尔折射率: 91.6464 cm^3
• 极化性: 35.556107 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: 2.46
• LOG S: -3.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8