N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 468869
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1cnn(c1)CCC(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-14-6-4-5-7-15(14)22-11-10-19(2)16(21)8-9-20-13-17-12-18-20/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: CBTGHEBFYMOEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6717885
• LogD (pH = 7.4): 1.6720284
• Log P: 1.6720314
• 摩尔折射率: 96.7295 cm^3
• 极化性: 32.39653 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8