5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 675475
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: c1(nc(on1)COc1c(c(CN2CCCC2)ccc1)Cl)c1sccc1
• Canonical SMILES: Clc1c(cccc1CN1CCCC1)OCc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H18ClN3O2S/c19-17-13(11-22-8-1-2-9-22)5-3-6-14(17)23-12-16-20-18(21-24-16)15-7-4-10-25-15/h3-7,10H,1-2,8-9,11-12H2
• InChIKey: YPPRRPUFAXETGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-{[2-chloro-3-(1-pyrrolidinylmethyl)phenoxy]methyl}-3-(2-thienyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9523685
• LogD (pH = 7.4): 3.7157319
• Log P: 4.355992
• 摩尔折射率: 110.2664 cm^3
• 极化性: 38.416164 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.37
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6