5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole

• ChemBase编号: 824319
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C17H24N2O2/c1-5-9-17(10-6-2)11-8-12-19(17)16(20)15-13(4)18-14(7-3)21-15/h5-6H,1-2,7-12H2,3-4H3
• InChIKey: NKAUYURVPMIVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-2-ethyl-4-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.517256
• LogD (pH = 7.4): 2.5172567
• Log P: 2.5172567
• 摩尔折射率: 84.112 cm^3
• 极化性: 31.723446 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.27
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5