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

• ChemBase编号: 411630
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c1(nnn(c1)CCNC(=O)COc1ccc(Cl)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)NCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20ClN5O3/c18-13-3-5-14(6-4-13)26-12-16(24)19-7-10-23-11-15(20-21-23)17(25)22-8-1-2-9-22/h3-6,11H,1-2,7-10,12H2,(H,19,24)
• InChIKey: HGSNWIMCUPZEMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2526811
• LogD (pH = 7.4): 1.2526811
• Log P: 1.2526813
• 摩尔折射率: 107.5197 cm^3
• 极化性: 36.562805 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: 1.11
• LOG S: -3.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7