2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(morpholin-2-ylmethyl)acetamide

• ChemBase编号: 820827
• 分子式: C14H19ClN2O2S
• 平均质量: 314.83086
• 单一同位素质量: 314.08557654
• SMILES: C(=O)(NCC1OCCNC1)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCC1CNCCO1)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H19ClN2O2S/c15-13-4-2-1-3-11(13)9-20-10-14(18)17-8-12-7-16-5-6-19-12/h1-4,12,16H,5-10H2,(H,17,18)
• InChIKey: SBQLKGDJEPLCCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.192809
• LogD (pH = 7.4): 0.5163685
• Log P: 1.5085654
• 摩尔折射率: 82.7785 cm^3
• 极化性: 32.705036 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.34
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6