5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine

• ChemBase编号: 546808
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1c(noc1c1cnc(N(CCOC)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H17ClN4O2/c1-22(8-9-23-2)15-7-6-13(11-19-15)17-20-16(21-24-17)12-4-3-5-14(18)10-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: RHUPJKAHHDUKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1543603
• LogD (pH = 7.4): 4.23925
• Log P: 4.2404532
• 摩尔折射率: 115.6203 cm^3
• 极化性: 36.164047 Å^3
• 极化表面积: 64.28 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: 3.65
• LOG S: -4.65
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5