3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 167544
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(n[nH]c(=O)n1CCOc1ccccc1)C(OCOC)C
• Canonical SMILES: COCOC(c1n[nH]c(=O)n1CCOc1ccccc1)C
• InChI: InChI=1S/C14H19N3O4/c1-11(21-10-19-2)13-15-16-14(18)17(13)8-9-20-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,18)
• InChIKey: BLUAXZLOYLPARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-2H-1,2,4-triazol-3-one
• 别名: 2,4-Dihydro-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one

登记号

• CAS号: 98159-88-7
• PubChem SID: 162261677
• PubChem CID: 13715519

理论计算性质

• Acid pKa: 9.175552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7655506
• LogD (pH = 7.4): 1.7589612
• Log P: 1.7656354
• 摩尔折射率: 75.4148 cm^3
• 极化性: 29.523453 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Alcohols; Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - D448625

Used in the preparation of Nefazodone (N389100).