2-(2,5-dimethylphenoxy)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 636706
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nnc1)CCNC(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-21-11-19-20-16(21)8-9-18-17(22)14(4)23-15-10-12(2)6-7-13(15)3/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,18,22)
• InChIKey: SZGVWTNRSLSOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.059524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8419511
• LogD (pH = 7.4): 1.8421109
• Log P: 1.842113
• 摩尔折射率: 91.3563 cm^3
• 极化性: 34.087536 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.49
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7