3-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 598989
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1nc(cn1CCN1C(=O)OCC1)CC1=C(CCCC1(C)C)C
• Canonical SMILES: O=C1OCCN1CCn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C17H26N4O2/c1-13-5-4-6-17(2,3)15(13)11-14-12-21(19-18-14)8-7-20-9-10-23-16(20)22/h12H,4-11H2,1-3H3
• InChIKey: ZBTVIFOUHUAVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.571854
• LogD (pH = 7.4): 2.571857
• Log P: 2.571857
• 摩尔折射率: 99.7878 cm^3
• 极化性: 34.095596 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.67
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5