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

• ChemBase编号: 572013
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O/c1-3-10-20(11-4-2)12-7-13-24(20)15-19-22-18(23-25-19)14-16-8-5-6-9-17(16)21/h3-6,8-9H,1-2,7,10-15H2
• InChIKey: JLGRTBDXRKDEHV-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-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-(2-fluorobenzyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.793539
• LogD (pH = 7.4): 3.5822146
• Log P: 4.608326
• 摩尔折射率: 99.0427 cm^3
• 极化性: 37.01174 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.58
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8