2-[2-(2,3-dimethylphenoxy)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 478071
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(=O)c2n(cnn1CCOc1c(c(ccc1)C)C)ccc2
• Canonical SMILES: Cc1cccc(c1C)OCCn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H17N3O2/c1-12-5-3-7-15(13(12)2)21-10-9-19-16(20)14-6-4-8-18(14)11-17-19/h3-8,11H,9-10H2,1-2H3
• InChIKey: BXGSXLQHASXZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethylphenoxy)ethyl]-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-[2-(2,3-dimethylphenoxy)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-[2-(2,3-dimethylphenoxy)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6003182
• LogD (pH = 7.4): 2.600482
• Log P: 2.600484
• 摩尔折射率: 80.8365 cm^3
• 极化性: 30.19401 Å^3
• 极化表面积: 46.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.38
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4