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

• ChemBase编号: 412339
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H29N3O3/c1-5-10-22(11-6-2)12-7-13-25(22)16-21-23-20(24-28-21)15-17-8-9-18(26-3)19(14-17)27-4/h5-6,8-9,14H,1-2,7,10-13,15-16H2,3-4H3
• InChIKey: NYHLJJFUGUFUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2085998
• LogD (pH = 7.4): 2.9936242
• Log P: 4.069187
• 摩尔折射率: 111.7527 cm^3
• 极化性: 42.394657 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.97
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8