N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 767321
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2c(OCC=C)cccc2)CC)cc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1ccc(cc1)n1cnnc1)CC
• InChI: InChI=1S/C21H22N4O2/c1-3-13-27-20-8-6-5-7-18(20)14-24(4-2)21(26)17-9-11-19(12-10-17)25-15-22-23-16-25/h3,5-12,15-16H,1,4,13-14H2,2H3
• InChIKey: HIAWOTAYSYDRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.04

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.728675
• LogD (pH = 7.4): 2.7288089
• Log P: 2.7288108
• 摩尔折射率: 118.0815 cm^3
• 极化性: 40.442024 Å^3
• 极化表面积: 60.25 Å^2