2-{5-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxymethyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 380802
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nc(on1)COc1c(c(CN2CCCC2)ccc1)Cl)c1nccnc1
• Canonical SMILES: Clc1c(cccc1CN1CCCC1)OCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18ClN5O2/c19-17-13(11-24-8-1-2-9-24)4-3-5-15(17)25-12-16-22-18(23-26-16)14-10-20-6-7-21-14/h3-7,10H,1-2,8-9,11-12H2
• InChIKey: RMJXENVPAGUDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23231633
• LogD (pH = 7.4): 1.9956799
• Log P: 2.63594
• 摩尔折射率: 108.6907 cm^3
• 极化性: 37.96883 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.9
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6