2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 574770
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(onc1C)c1cnc(N2C(CC=C)(CC=C)CCC2)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H22N4O/c1-4-9-18(10-5-2)11-6-12-22(18)16-8-7-15(13-19-16)17-20-14(3)21-23-17/h4-5,7-8,13H,1-2,6,9-12H2,3H3
• InChIKey: UXDTTXVHMCIWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2,2-diallyl-1-pyrrolidinyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1308646
• LogD (pH = 7.4): 4.2022324
• Log P: 4.2032266
• 摩尔折射率: 103.9215 cm^3
• 极化性: 34.924282 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.26
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6