3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole

• ChemBase编号: 838819
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C22H26N2O3S/c1-4-11-22(12-5-2)13-8-14-24(22)21(25)18-15-17(27-23-18)16-26-19-9-6-7-10-20(19)28-3/h4-7,9-10,15H,1-2,8,11-14,16H2,3H3
• InChIKey: NFMGBYTUDDAIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• 别名: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-{[2-(methylthio)phenoxy]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5658092
• LogD (pH = 7.4): 4.5658092
• Log P: 4.5658092
• 摩尔折射率: 114.6482 cm^3
• 极化性: 43.354866 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.0
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8