2-(2-chlorophenoxy)-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

• ChemBase编号: 395404
• 分子式: C17H20ClN5O3S
• 平均质量: 409.8904
• 单一同位素质量: 409.09753821
• SMILES: c1(nnn(c1)CCNC(=O)COc1c(Cl)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(COc1ccccc1Cl)NCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20ClN5O3S/c18-13-3-1-2-4-15(13)26-12-16(24)19-5-6-23-11-14(20-21-23)17(25)22-7-9-27-10-8-22/h1-4,11H,5-10,12H2,(H,19,24)
• InChIKey: RZLZAPWPQUUKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-chlorophenoxy)-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
• 别名: 2-(2-chlorophenoxy)-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.015613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2080425
• LogD (pH = 7.4): 1.2080425
• Log P: 1.2080426
• 摩尔折射率: 115.3388 cm^3
• 极化性: 39.654293 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7