5-[2-(4-chloro-3,5-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 793568
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: n1c(onc1C1COCC1)C(Oc1cc(c(c(c1)C)Cl)C)(C)C
• Canonical SMILES: Clc1c(C)cc(cc1C)OC(c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C17H21ClN2O3/c1-10-7-13(8-11(2)14(10)18)22-17(3,4)16-19-15(20-23-16)12-5-6-21-9-12/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: LVBAIXRMYWFGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chloro-3,5-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-chloro-3,5-dimethylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(4-chloro-3,5-dimethylphenoxy)-1-methylethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3889713
• LogD (pH = 7.4): 4.3889713
• Log P: 4.3889713
• 摩尔折射率: 89.7914 cm^3
• 极化性: 33.91858 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.61
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4