3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole

• ChemBase编号: 380571
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C23H28N2O3/c1-5-11-23(12-6-2)13-8-14-25(23)22(26)20-15-19(28-24-20)16-27-21-17(3)9-7-10-18(21)4/h5-7,9-10,15H,1-2,8,11-14,16H2,3-4H3
• InChIKey: DXXSLTBKBWAGGB-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-(2,6-dimethylphenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole
• 别名: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-[(2,6-dimethylphenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.964435
• LogD (pH = 7.4): 4.964435
• Log P: 4.964435
• 摩尔折射率: 111.9717 cm^3
• 极化性: 41.994965 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8