3-(1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 651705
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nonc1C)C1N(Cc2c(cc(cc2)OCC=C)OCC=C)CCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H25N3O3/c1-4-11-24-17-9-8-16(19(13-17)25-12-5-2)14-23-10-6-7-18(23)20-15(3)21-26-22-20/h4-5,8-9,13,18H,1-2,6-7,10-12,14H2,3H3
• InChIKey: ATHUMBJOJZGNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-{1-[2,4-bis(allyloxy)benzyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0614498
• LogD (pH = 7.4): 3.1399233
• Log P: 3.205714
• 摩尔折射率: 102.1913 cm^3
• 极化性: 38.71591 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.34
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9