5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 587965
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1C(C)C)C1N(CCOc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)17-19-18(24-20-17)16-5-4-10-21(16)11-12-23-15-8-6-14(22-3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: QTMPWCKJBNIOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9393381
• LogD (pH = 7.4): 3.3670409
• Log P: 3.541979
• 摩尔折射率: 92.6713 cm^3
• 极化性: 35.523827 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.2
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7