2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 500908
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(C2N(c3ncc(c4nc(no4)COc4ccccc4)cc3)CCC2)nonc1C
• Canonical SMILES: Cc1nonc1C1CCCN1c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H20N6O3/c1-14-20(26-30-24-14)17-8-5-11-27(17)19-10-9-15(12-22-19)21-23-18(25-29-21)13-28-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
• InChIKey: XOUPPZLHTHRCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7537203
• LogD (pH = 7.4): 3.8211071
• Log P: 3.822041
• 摩尔折射率: 121.2862 cm^3
• 极化性: 41.211323 Å^3
• 极化表面积: 103.2 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: 8
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.79
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 6