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

• ChemBase编号: 372254
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-4-10-22(11-5-2)12-7-13-24(22)21(25)20-15-19(28-23-20)16-27-18-9-6-8-17(14-18)26-3/h4-6,8-9,14-15H,1-2,7,10-13,16H2,3H3
• InChIKey: KXKMZIMXHQZOAQ-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-methoxyphenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole
• 别名: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-[(3-methoxyphenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.779921
• LogD (pH = 7.4): 3.779921
• Log P: 3.779921
• 摩尔折射率: 108.3525 cm^3
• 极化性: 40.989883 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.85
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8