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

• ChemBase编号: 775162
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-3-9-21(10-4-2)11-6-12-27(21)20(28)19-14-18(30-26-19)15-29-17-8-5-7-16(13-17)22(23,24)25/h3-5,7-8,13-14H,1-2,6,9-12,15H2
• InChIKey: WBRGPVDXYGZQNI-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-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• 别名: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8154407
• LogD (pH = 7.4): 4.8154407
• Log P: 4.8154407
• 摩尔折射率: 107.863 cm^3
• 极化性: 39.551838 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: 4.74
• LOG S: -5.61
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8