2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 573250
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(onc(c1)C)C1N(CC(=O)N(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCN(C(=O)CN1CCCC1c1onc(c1)C)CC=C
• InChI: InChI=1S/C16H23N3O2/c1-4-8-18(9-5-2)16(20)12-19-10-6-7-14(19)15-11-13(3)17-21-15/h4-5,11,14H,1-2,6-10,12H2,3H3
• InChIKey: QLQWUQSRVHWFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3096793
• LogD (pH = 7.4): 1.1706363
• Log P: 1.3770163
• 摩尔折射率: 83.7485 cm^3
• 极化性: 31.691727 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7