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

• ChemBase编号: 323725
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1C)c1cnc(Oc2cc(c(CN3CCCC3)cc2)OC)cc1
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-22-20(27-23-14)15-6-8-19(21-12-15)26-17-7-5-16(18(11-17)25-2)13-24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: KVQXZDCAOUSUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5-(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): 0.5800166
• LogD (pH = 7.4): 2.3716366
• Log P: 3.316049
• 摩尔折射率: 113.3444 cm^3
• 极化性: 39.434776 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: 1.99
• LOG S: -2.56
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6