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

• ChemBase编号: 465600
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: C(=O)(N(CCN1CCOCC1)CC)CSCc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)CSCc1ccccc1Cl)CCN1CCOCC1
• InChI: InChI=1S/C17H25ClN2O2S/c1-2-20(8-7-19-9-11-22-12-10-19)17(21)14-23-13-15-5-3-4-6-16(15)18/h3-6H,2,7-14H2,1H3
• InChIKey: VPRDCTFPUJCPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7716485
• LogD (pH = 7.4): 2.3942559
• Log P: 2.4123304
• 摩尔折射率: 98.0483 cm^3
• 极化性: 38.21803 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.91
• LOG S: -5.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8