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

• ChemBase编号: 454651
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1C)c1cc(ncc1)Oc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-22-20(27-23-14)15-7-8-21-19(12-15)26-17-5-6-18(25-2)16(11-17)13-24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: CQMYMVGKRQRTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72209644
• LogD (pH = 7.4): 2.5093627
• Log P: 3.316049
• 摩尔折射率: 113.3444 cm^3
• 极化性: 39.435806 Å^3
• 极化表面积: 73.51 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: 2.0
• LOG S: -2.57
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6