2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 764619
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C(=O)(CN(C1CC(OCC1)(C)C)C)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN(C1CCOC(C1)(C)C)C)CC=C
• InChI: InChI=1S/C16H28N2O2/c1-6-9-18(10-7-2)15(19)13-17(5)14-8-11-20-16(3,4)12-14/h6-7,14H,1-2,8-13H2,3-5H3
• InChIKey: JNDBGKKHGSEDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3056699
• LogD (pH = 7.4): 0.4649181
• Log P: 1.4293997
• 摩尔折射率: 83.5462 cm^3
• 极化性: 32.415504 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7