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

• ChemBase编号: 526435
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCC1)c1ccccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-3-11-19(12-4-2)13-8-14-22(19)15-17-20-18(21-23-17)16-9-6-5-7-10-16/h3-7,9-10H,1-2,8,11-15H2
• InChIKey: VTIAXSPXTRTYPL-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-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)methyl]-3-phenyl-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): 1.2731267
• LogD (pH = 7.4): 2.954094
• Log P: 4.4985776
• 摩尔折射率: 104.8911 cm^3
• 极化性: 36.31192 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.11
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7