2-(2,4-dichlorophenoxy)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 417789
• 分子式: C12H13Cl2N5O2S
• 平均质量: 362.23492
• 单一同位素质量: 361.01670104
• SMILES: c1(n(nnn1)C)SCCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCSc1nnnn1C
• InChI: InChI=1S/C12H13Cl2N5O2S/c1-19-12(16-17-18-19)22-5-4-15-11(20)7-21-10-3-2-8(13)6-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,15,20)
• InChIKey: RGQHTXVYAKBONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.167237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.152349
• LogD (pH = 7.4): 2.1523485
• Log P: 2.1523492
• 摩尔折射率: 98.9353 cm^3
• 极化性: 33.022907 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7