2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase编号: 366681
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(ncnn1CC)C(NC(=O)Cc1c(cc2c(c1)OCCO2)Cl)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1cc2OCCOc2cc1Cl)C
• InChI: InChI=1S/C16H19ClN4O3/c1-3-21-16(18-9-19-21)10(2)20-15(22)7-11-6-13-14(8-12(11)17)24-5-4-23-13/h6,8-10H,3-5,7H2,1-2H3,(H,20,22)
• InChIKey: ILMNSSLSCIPXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.474953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6094174
• LogD (pH = 7.4): 1.6094241
• Log P: 1.6094569
• 摩尔折射率: 101.1063 cm^3
• 极化性: 34.286884 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.96
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5