4-(2,2-dimethyloxan-4-yl)-1-[2-(propan-2-yloxy)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 665759
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCOC(C)C
• Canonical SMILES: CC(OCCn1nnc(c1)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C14H25N3O2/c1-11(2)18-8-6-17-10-13(15-16-17)12-5-7-19-14(3,4)9-12/h10-12H,5-9H2,1-4H3
• InChIKey: YJMMSSOAWUOQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-[2-(propan-2-yloxy)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-(2-isopropoxyethyl)-1,2,3-triazole
• 别名: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(2-isopropoxyethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9961613
• LogD (pH = 7.4): 1.9961652
• Log P: 1.9961652
• 摩尔折射率: 85.9285 cm^3
• 极化性: 28.867903 Å^3
• 极化表面积: 49.17 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: 1.75
• LOG S: -2.65
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5