3-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 841242
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCn1cnc2c1cccc2
• Canonical SMILES: O=C1OC(C(=O)N1CCn1cnc2c1cccc2)(C)C
• InChI: InChI=1S/C14H15N3O3/c1-14(2)12(18)17(13(19)20-14)8-7-16-9-15-10-5-3-4-6-11(10)16/h3-6,9H,7-8H2,1-2H3
• InChIKey: KFXRDCGKARIQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1,3-benzodiazol-1-yl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[2-(1H-benzimidazol-1-yl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5143852
• LogD (pH = 7.4): 1.8095789
• Log P: 1.8158015
• 摩尔折射率: 71.0964 cm^3
• 极化性: 28.783897 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.77
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3