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

• ChemBase编号: 571649
• 分子式: C17H20ClN5O2S
• 平均质量: 393.891
• 单一同位素质量: 393.10262359
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(Cl)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H20ClN5O2S/c18-14-3-1-2-13(10-14)11-16(24)19-4-5-23-12-15(20-21-23)17(25)22-6-8-26-9-7-22/h1-3,10,12H,4-9,11H2,(H,19,24)
• InChIKey: MDSFRYCQKMPAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.542371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5254787
• LogD (pH = 7.4): 1.5254788
• Log P: 1.5254788
• 摩尔折射率: 114.0986 cm^3
• 极化性: 38.91155 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6