3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 751704
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(ncn[nH]1)C(NC(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H20N4O3/c1-4-8-23-13-7-6-12(9-14(13)22-5-2)16(21)19-11(3)15-17-10-18-20-15/h4,6-7,9-11H,1,5,8H2,2-3H3,(H,19,21)(H,17,18,20)
• InChIKey: SSDWSFRIYHHLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-ethoxy-4-(prop-2-en-1-yloxy)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Log P: 1.8043456
• 摩尔折射率: 88.1658 cm^3
• 极化性: 32.708614 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.223396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8034862
• LogD (pH = 7.4): 1.7451718

Provided by Chembridge

• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2